Diff of the two buildlogs: -- --- b1/build.log 2025-07-18 19:39:25.593671131 +0000 +++ b2/build.log 2025-07-18 20:34:34.517734642 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Thu Aug 20 13:10:45 -12 2026 -I: pbuilder-time-stamp: 1787274645 +I: Current time: Sat Jul 19 09:39:37 +14 2025 +I: pbuilder-time-stamp: 1752867577 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -34,51 +34,83 @@ dpkg-source: info: applying script-shebang-line.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/2656770/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2237516/tmp/hooks/D01_modify_environment starting +debug: Running on infom01-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Jul 18 19:39 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/2237516/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2237516/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=16 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='2fc9311c2490469394938ecd8dd10017' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='2656770' - PS1='# ' - PS2='> ' + INVOCATION_ID=4803e66e9c464ee78cd81bf562858fcf + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=2237516 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.QETwILeV/pbuilderrc_WH6I --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.QETwILeV/b1 --logfile b1/build.log gromacs_2025.2-1.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.QETwILeV/pbuilderrc_NFKC --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.QETwILeV/b2 --logfile b2/build.log gromacs_2025.2-1.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' I: uname -a - Linux infom02-amd64 6.12.32+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.32-1~bpo12+1 (2025-06-21) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-37-cloud-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.140-1 (2025-05-22) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 May 12 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2656770/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 12 19:25 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2237516/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -534,7 +566,7 @@ Get: 338 http://deb.debian.org/debian trixie/main amd64 texlive-latex-recommended all 2024.20250309-1 [8745 kB] Get: 339 http://deb.debian.org/debian trixie/main amd64 texlive-pictures all 2024.20250309-1 [17.0 MB] Get: 340 http://deb.debian.org/debian trixie/main amd64 texlive-latex-extra all 2024.20250309-2 [25.2 MB] -Fetched 397 MB in 7s (53.3 MB/s) +Fetched 397 MB in 10s (40.8 MB/s) Preconfiguring packages ... Selecting previously unselected package poppler-data. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19850 files and directories currently installed.) @@ -1630,8 +1662,8 @@ Setting up tzdata (2025b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri Aug 21 01:17:12 UTC 2026. -Universal Time is now: Fri Aug 21 01:17:12 UTC 2026. +Local time is now: Fri Jul 18 19:44:55 UTC 2025. +Universal Time is now: Fri Jul 18 19:44:55 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:amd64 (1:1.1.8-1+b2) ... @@ -1957,7 +1989,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2025.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2025.2-1_source.changes +I: user script /srv/workspace/pbuilder/2237516/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/2237516/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2025.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2025.2-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2025.2-1 dpkg-buildpackage: info: source distribution unstable @@ -2167,8 +2203,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (23.0s) --- Generating done (1.0s) +-- Configuring done (11.0s) +-- Generating done (0.5s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2025.2 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.2-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=OFF -DGMX_DOUBLE=ON) @@ -2366,8 +2402,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (25.8s) --- Generating done (1.0s) +-- Configuring done (14.6s) +-- Generating done (0.5s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.2 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.2-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2589,8 +2625,8 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (19.8s) --- Generating done (1.0s) +-- Configuring done (13.4s) +-- Generating done (0.6s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.2 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.2-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -2802,12 +2838,12 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (27.9s) --- Generating done (0.9s) +-- Configuring done (12.4s) +-- Generating done (0.6s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/mpi-dp touch configure-stamp dh_testdir -/usr/bin/make -j16 -C build/basic +/usr/bin/make -j12 -C build/basic make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/basic//CMakeFiles/progress.marks @@ -2820,208 +2856,204 @@ /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs 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make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast 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'/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/mdrun.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2 && 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp [ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/barrier.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_send_recv.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias.cpp -[ 0%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c -[ 0%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_wait.cpp cd 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target mdrun_objlib -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target gmx_objlib cd 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-Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_init.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/topology.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/list.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp +[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/type.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/scan.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target linearalgebra -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp -[ 0%] Built target scanner -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/numa_malloc.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/once.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops 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-c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp +[ 4%] Built target scanner +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 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CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_distances.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 6%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_gpath.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 6%] Built target options cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_protein.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 4%] Built target options cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 6%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp @@ -3029,51 +3061,57 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_tcl.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 8%] Built target pulling cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include 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/usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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-funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp @@ -3087,8 +3125,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 12%] Built target colvars_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 14%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -3920,63 +3956,63 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/share/template /build/reproducible-path/gromacs-2025.2/build/basic 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/molecules.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particlesequencer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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CMakeFiles/template.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/template.dir/link.d CMakeFiles/template.dir/template.cpp.o -o ../../bin/template ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 95%] Built target template -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/transformations.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/conversions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/setup.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi.so.0 -o ../../lib/libgmxapi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi.so.0.4.0 ../../lib/libgmxapi.so.0 ../../lib/libgmxapi.so @@ -3994,13 +4030,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/basic/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -4012,7 +4048,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -j16 -C build/basic-dp +/usr/bin/make -j12 -C build/basic-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/basic-dp//CMakeFiles/progress.marks @@ -4025,208 +4061,203 @@ /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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/build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp 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src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/energyterm.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/energyterm.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/mdrun.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/mdrun.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 2%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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/build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target internal_rpc_xdr -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/alltoall.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 2%] Built target internal_rpc_xdr +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/alltoall.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_protocol.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/barrier.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_send_recv.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/fixpoint.c -[ 2%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp +[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/bcast.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c +[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/behaviorcollection.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/collective.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_meta.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/reduce.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/rle.c -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/event.cpp [ 2%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/event.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/reduce_fast.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/gather.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/scatter.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/group.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_init.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target linearalgebra cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/topology.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/list.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/type.cpp +[ 2%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 2%] Built target scanner +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 6%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 6%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/scan.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/output.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target scanner cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/numa_malloc.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/vals16.c -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/once.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/warnmalloc.c -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_restraint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration 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/usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc3.c -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 8%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ 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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 6%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_angles.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 8%] Built target options cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/modularsimulator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 14%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pullelement.cpp @@ -4292,8 +4330,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 14%] Built target colvars_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -5122,43 +5158,43 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 95%] Built target gmx -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/molecules.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/simulationstate.cpp @@ -5188,13 +5224,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -5206,7 +5242,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -j16 -C build/basic tests +/usr/bin/make -j12 -C build/basic tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -5221,22 +5257,20 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" @@ -5246,101 +5280,103 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +[ 0%] Built target lmfit_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +[ 0%] Built target mdrun_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +[ 0%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 0%] Built target lmfit_objlib +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target scanner +[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 0%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target scanner -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target mdrun_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 1%] Built target tng_io_obj -[ 1%] Built target energyanalysis -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 3%] Built target thread_mpi -[ 3%] Built target options -[ 3%] Built target release-version-info +[ 0%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 5%] Built target pulling +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 1%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 2%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 5%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -[ 7%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 7%] Built target colvars_objlib [ 7%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build @@ -5365,11 +5401,11 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -5382,17 +5418,17 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 61%] Built target argon-forces-integration [ 61%] Built target methane-water-integration +[ 61%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -5456,8 +5492,6 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" @@ -5465,197 +5499,186 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd 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'/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/api/nblib/tests/testsystems.cpp -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/interactivetest.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/mpitest.cpp /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/awh_setup.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/energyreader.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/mpitest.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator.cpp +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/awh_setup.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator.cpp -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF 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-Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/naming.cpp.o -MF CMakeFiles/testutils-test.dir/naming.cpp.o.d -o CMakeFiles/testutils-test.dir/naming.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/naming.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 62%] Built target testutils-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 62%] Built target plumed_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 62%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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"CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 62%] Built target qmmm_applied_forces-test +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask64.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/position_restraints.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d 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'/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp -[ 64%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/bonded.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target testutils-test +[ 62%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernelsetup.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 62%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" @@ -5663,18 +5686,11 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/cstringutil.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/enumerationhelpers.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target colvars_applied_forces-test +[ 62%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" @@ -5682,62 +5698,39 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/mock_helptopic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/fixedcapacityvector.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/friction_metric.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target mdrun_test_infrastructure +[ 62%] Built target applied_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energyoutput.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/hashedmap.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreetransform.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/listoflists.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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--verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energydrifttracker.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 62%] Built target nbnxm-gpu-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" -[ 64%] Built target listed_forces-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 64%] Built target nnpot_applied_forces-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/path.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/range.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 65%] Built target domdec-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestrunners.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" 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/build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" @@ -5777,9 +5745,23 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 65%] Built target domdec-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -5787,9 +5769,9 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pme.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/strconvert.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 65%] Built target testutils-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" @@ -5797,9 +5779,22 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 66%] Built target awh-test +cd 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/testsystem.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/boxmatrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 66%] Built target listed_forces-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" @@ -5819,6 +5838,18 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 66%] Built target nbnxm-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/typecasts.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/invertmatrix.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator.cpp +[ 67%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" @@ -5853,32 +5909,40 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpformat.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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"CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 67%] Built target ewald-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textreader.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/layouts.cpp +[ 67%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 69%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -5886,19 +5950,20 @@ /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/abstractoptionstorage.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/checkpointdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/exponentialmovingaverage.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/option.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 70%] Built target ewald-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" @@ -5906,14 +5971,25 @@ /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/exponentialdistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 73%] Built target mdlib-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" +[ 73%] Built target pbcutil-test +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/normaldistribution.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/restraint/tests/manager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 69%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 69%] Built target hardware-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/shake.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/gammadistribution.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/pbc.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/paddedvector.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/vectypes.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" @@ -5977,54 +6028,28 @@ /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 73%] Built target mdtypes-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/tests/timing.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/forcebuffers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/threefry.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 74%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/treesupport.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 75%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -6032,28 +6057,37 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/exclusionblocks.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/idef.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" 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/usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/uniformintdistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/uniformrealdistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 76%] Built target mdlib-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/mtop.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/symtab.cpp +[ 75%] Built target taskassignment-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests/pull.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 75%] Built target timing-test +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/base.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 76%] Built target options-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -6061,23 +6095,6 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/mp11.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/topsort.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 76%] Built target timing-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 76%] Built target random-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/bootstrap_loadstore.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 76%] Built target table-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/pointers.cpp /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" @@ -6085,10 +6102,15 @@ /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/entropy.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_chi.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_mindist.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_traj.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/pointers.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/bootstrap_loadstore.cpp +[ 78%] Built target math-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -6096,6 +6118,10 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/convparm.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 79%] Built target mdtypes-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -6103,13 +6129,12 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_mindist.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 76%] Built target compat-test +[ 79%] Built target random-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -6117,28 +6142,31 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genconf.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genion.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c 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../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 78%] Built target topology-test +[ 79%] Built target compat-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -6146,26 +6174,36 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/correlationdataset.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/expfit.cpp -[ 79%] Built target options-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 79%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" @@ -6173,36 +6211,11 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 79%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_vector_operations.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/register.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/requirements.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +[ 79%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -6210,15 +6223,11 @@ /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/energyterm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_memory.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 82%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_floatingpoint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/readir.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/report_methods.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_math.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 82%] Built target energyanalysis-test +/usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/make_ndx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/report_methods.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/confio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 83%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" @@ -6269,12 +6286,20 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 83%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -6300,40 +6324,20 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/densityfittingmodule.cpp -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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'/build/reproducible-path/gromacs-2025.2/build/basic' -[ 84%] Built target gmxpreprocess-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/nbsearch.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymap.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 84%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" @@ -6348,11 +6367,16 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make 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src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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"CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 85%] Built target tool-test +[ 84%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 85%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/orires.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 87%] Built target mdrun-output-test +[ 85%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 85%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -6392,9 +6415,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/initialconstraints.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 87%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -6409,12 +6438,17 @@ 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/grompp.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 87%] Built target mdrun-single-rank-algorithms-test +[ 87%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -6422,9 +6456,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -6432,24 +6471,10 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/termination.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 87%] Built target mdrun-tpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o 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"CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 87%] Built target minimize-test -cd 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 88%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -6457,10 +6482,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/initialconstraints.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/termination.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 88%] Built target fileio-test +[ 88%] Built target mdrun-tpi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 88%] Built target selection-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -6468,7 +6502,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -6476,38 +6511,40 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 89%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -[ 88%] Built target selection-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 89%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 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../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simple_mdrun.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 88%] Built target mdrun-mpi-test +[ 89%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -6515,13 +6552,10 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/expandedensemble.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 88%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -6529,17 +6563,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target mdrun-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +[ 89%] Built target mdrun-coordination-basic-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -6547,30 +6578,36 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull_rotation.cpp -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/virtualsites.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" @@ -6578,6 +6615,11 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 89%] Built target mdrun-non-integrator-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -6585,6 +6627,20 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 89%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 91%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -6592,102 +6648,57 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/integrator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 91%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/box.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/tpr.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/particletype.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 91%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/api/nblib/tests/molecules.cpp +[ 91%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/tpr.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbnxmsetup.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 91%] Built target mdrun-simulator-comparison-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 91%] Built target mdrun-rotation-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 91%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/topology.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 92%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/simstate.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 92%] Built target mdrun-vsites-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/virials.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 92%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp -[ 93%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/setup.cpp @@ -6695,56 +6706,27 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include 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"CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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'/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineparser.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 94%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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/usr/lib/x86_64-linux-gnu/libpthread.a +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 94%] Built target nblib-integration-test +[ 93%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -6752,18 +6734,25 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 93%] Built target gmxapi-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/calculator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbkernelsystem.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 93%] Built target mdrun-pull-test /usr/bin/make -f 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Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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"CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 94%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/average.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 94%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 94%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 96%] Built target mdrunutility-mpi-test -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 96%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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"CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 96%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbnxmsetup.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 96%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/filenm.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/msd.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/unionfind.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/unionfind.cpp [ 97%] Built target nblib-setup-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 97%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 97%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 98%] Built target nblib-listed-forces-test @@ -6907,7 +6943,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -18466 +1: Setting the LD random seed to 2003531247 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -6932,10 +6968,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.033 0.016 199.5 +1: Time: 0.108 0.054 199.8 1: (ns/day) (hour/ns) -1: Performance: 30.873 0.777 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (206 ms) +1: Performance: 9.375 2.560 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (563 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -6968,7 +7004,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -169115795 +1: Setting the LD random seed to 687587319 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -6993,10 +7029,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.036 0.018 199.5 +1: Time: 0.098 0.049 199.8 1: (ns/day) (hour/ns) -1: Performance: 28.232 0.850 -1: [ OK ] GmxApiTest.RunnerBasicMD (204 ms) +1: Performance: 10.348 2.319 +1: [ OK ] GmxApiTest.RunnerBasicMD (252 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7033,7 +7069,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -8391683 +1: Setting the LD random seed to -3408033 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7058,9 +7094,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.669 0.335 200.0 +1: Time: 0.098 0.049 199.8 1: (ns/day) (hour/ns) -1: Performance: 10.588 2.267 +1: Performance: 72.574 0.331 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -7079,10 +7115,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.037 0.018 199.3 +1: Time: 0.086 0.043 199.8 1: (ns/day) (hour/ns) -1: Performance: 193.375 0.124 -1: [ OK ] GmxApiTest.RunnerReinitialize (518 ms) +1: Performance: 82.305 0.292 +1: [ OK ] GmxApiTest.RunnerReinitialize (303 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7115,7 +7151,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -269746194 +1: Setting the LD random seed to -69092422 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7140,9 +7176,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.042 0.021 199.4 +1: Time: 0.085 0.043 199.8 1: (ns/day) (hour/ns) -1: Performance: 23.870 1.005 +1: Performance: 11.893 2.018 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -7182,11 +7218,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.030 0.015 199.2 +1: Time: 0.093 0.046 199.9 1: (ns/day) (hour/ns) -1: Performance: 33.604 0.714 +1: Performance: 10.928 2.196 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (205 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (292 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7221,7 +7257,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -1141377285 +1: Setting the LD random seed to 1874195955 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7246,9 +7282,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.048 0.024 199.5 +1: Time: 0.039 0.020 199.6 1: (ns/day) (hour/ns) -1: Performance: 35.222 0.681 +1: Performance: 42.763 0.561 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -7267,10 +7303,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.033 0.017 199.4 +1: Time: 0.035 0.018 199.4 1: (ns/day) (hour/ns) -1: Performance: 20.211 1.187 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (267 ms) +1: Performance: 19.269 1.246 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (261 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7289,7 +7325,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -25315457 +1: Setting the LD random seed to -1076176101 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7310,17 +7346,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (156 ms) +1: [ OK ] GmxApiTest.SystemConstruction (183 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (1558 ms total) +1: [----------] 9 tests from GmxApiTest (1857 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (1584 ms total) +1: [==========] 9 tests from 1 test suite ran. (1962 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.60 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 2.28 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7348,7 +7384,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -16781651 +2: Setting the LD random seed to -2621529 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7369,7 +7405,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (182 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (197 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7388,7 +7424,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -1614823441 +2: Setting the LD random seed to -549511 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7409,13 +7445,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (154 ms) -2: [----------] 2 tests from GmxApiTest (336 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (173 ms) +2: [----------] 2 tests from GmxApiTest (371 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (362 ms total) +2: [==========] 2 tests from 1 test suite ran. (395 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.38 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.41 sec test 3 Start 3: NbLibListedForcesTests @@ -7434,14 +7470,14 @@ 3: [ RUN ] NBlibTest.ListedForceBuffer 3: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 3: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct -3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) +3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (1 ms) 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes -3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) +3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (1 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison -3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) +3: [ OK ] NBlibTest.EndToEndListedComparison (2 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) -3: [----------] 8 tests from NBlibTest (15 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (10 ms) +3: [----------] 8 tests from NBlibTest (16 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7654,7 +7690,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/92 Test #6: NbLibUtilTests ............................ Passed 0.02 sec + 6/92 Test #6: NbLibUtilTests ............................ Passed 0.01 sec test 7 Start 7: NbLibSetupTests @@ -7703,7 +7739,7 @@ 7: [ RUN ] NBlibTest.AtWorks 7: [ OK ] NBlibTest.AtWorks (0 ms) 7: [ RUN ] NBlibTest.AtThrows -7: [ OK ] NBlibTest.AtThrows (0 ms) +7: [ OK ] NBlibTest.AtThrows (2 ms) 7: [ RUN ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass 7: [ OK ] NBlibTest.MoleculeThrowsSameParticleTypeNameDifferentMass (0 ms) 7: [ RUN ] NBlibTest.MoleculeDontThrowsSameParticleTypeNameDifferentMass @@ -7748,7 +7784,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (1 ms total) +7: [----------] 41 tests from NBlibTest (3 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -7789,9 +7825,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (1 ms total) +7: [==========] 57 tests from 3 test suites ran. (3 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.09 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec test 8 Start 8: NbLibTprTests @@ -7836,7 +7872,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (22 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (15 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -7882,7 +7918,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (10 ms) +8: [ OK ] TprReaderTest.Spc2Reads (24 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -7918,7 +7954,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (11 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -7954,13 +7990,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (19 ms) -8: [----------] 4 tests from TprReaderTest (64 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (23 ms) +8: [----------] 4 tests from TprReaderTest (72 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (105 ms total) +8: [==========] 4 tests from 1 test suite ran. (97 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.22 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.11 sec test 9 Start 9: NbLibIntegrationTests @@ -7971,7 +8007,7 @@ 9: [----------] Global test environment set-up. 9: [----------] 20 tests from NBlibTest 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) +9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (2 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect @@ -8015,7 +8051,7 @@ 9: [----------] Global test environment tear-down 9: [==========] 20 tests from 1 test suite ran. (5 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.01 sec test 10 Start 10: NbLibIntegratorTests @@ -8043,7 +8079,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (1 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -8162,16 +8198,16 @@ 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (14 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (155 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (186 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (361 ms total) +11: [----------] 37 tests from ReferenceDataTest (2 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8213,9 +8249,9 @@ 11: [----------] 4 tests from XvgTests (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (364 ms total) +11: [==========] 75 tests from 7 test suites ran. (6 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.38 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8226,13 +8262,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (6 ms) -12: [----------] 1 test from MpiSelfTest (6 ms total) +12: [ OK ] MpiSelfTest.Runs (2 ms) +12: [----------] 1 test from MpiSelfTest (2 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (6 ms total) +12: [==========] 1 test from 1 test suite ran. (2 ms total) 12: [ PASSED ] 1 test. -12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.21 sec +12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 Start 13: UtilityUnitTests @@ -8686,7 +8722,7 @@ 13: [ OK ] ArrayRefTest/15.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) -13: [----------] 9 tests from ArrayRefTest/15 (1 ms total) +13: [----------] 9 tests from ArrayRefTest/15 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/16, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/16.MakeWithAssignmentWorks @@ -8992,7 +9028,7 @@ 13: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 13: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 13: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -13: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total) +13: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 13: 13: [----------] 5 tests from Range 13: [ RUN ] Range.EmptyRangeWorks @@ -9129,7 +9165,7 @@ 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -13: [----------] 10 tests from TextLineWrapperTest (1 ms total) +13: [----------] 10 tests from TextLineWrapperTest (0 ms total) 13: 13: [----------] 1 test from CompileTimeStringJoin 13: [ RUN ] CompileTimeStringJoin.Works @@ -9277,12 +9313,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (14 ms total) +13: [==========] 420 tests from 65 test suites ran. (4 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.03 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.02 sec test 14 Start 14: UtilityMpiUnitTests @@ -9295,11 +9331,11 @@ 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (3 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (3 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (3 ms total) +14: [==========] 2 tests from 1 test suite ran. (0 ms total) 14: [ PASSED ] 2 tests. 14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec test 15 @@ -9312,11 +9348,11 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (2 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 @@ -9360,7 +9396,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 @@ -9388,7 +9424,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 @@ -9455,7 +9491,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (5 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (13 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9473,9 +9509,9 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (6 ms total) +15: [==========] 78 tests from 2 test suites ran. (13 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.02 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.03 sec test 16 Start 16: MdlibUnitTest @@ -9523,7 +9559,7 @@ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -16: [----------] 6 tests from CalcvirTest (0 ms total) +16: [----------] 6 tests from CalcvirTest (2 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages @@ -9641,9 +9677,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (3 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (3 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -9672,42 +9708,42 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (16 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (9 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (9 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9875,7 +9911,7 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (3 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -9889,28 +9925,28 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (4 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (101 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (115 ms total) +16: [----------] 16 tests from WithParameters/LeapFrogTest (7 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -10193,7 +10229,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (7 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -10281,7 +10317,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (85 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 @@ -10476,7 +10512,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (92 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -10586,7 +10622,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (79 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_100 @@ -10759,7 +10795,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (86 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -10831,7 +10867,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (94 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 @@ -11042,7 +11078,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (101 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -11325,7 +11361,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (18 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -11608,7 +11644,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (9 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (3 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -11637,12 +11673,12 @@ 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +16: [----------] 13 tests from WithParameters/SettleTest (3 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (473 ms total) +16: [==========] 1032 tests from 27 test suites ran. (55 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.58 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.12 sec test 17 Start 17: AwhTest @@ -11662,8 +11698,8 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (0 ms) -17: [----------] 1 test from BiasTest (0 ms total) +17: [ OK ] BiasTest.DetectsCovering (2 ms) +17: [----------] 1 test from BiasTest (2 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood @@ -11672,16 +11708,16 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (1 ms) +17: [ OK ] BiasSharingTest.SharingWorks (0 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) -17: [----------] 2 tests from BiasSharingTest (3 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (1 ms) +17: [----------] 2 tests from BiasSharingTest (2 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering 17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy -17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (1 ms) 17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest @@ -11701,7 +11737,7 @@ 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (2 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (1 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -11717,14 +11753,14 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (2 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (2 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (2 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (2 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (11 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -11732,13 +11768,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (8 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (9 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (42 ms total) +17: [==========] 27 tests from 10 test suites ran. (33 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.06 sec +17/92 Test #17: AwhTest ................................... Passed 0.04 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11751,8 +11787,8 @@ 18: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom -18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (0 ms total) +18: [ OK ] DensityFittingTest.SingleAtom (2 ms) +18: [----------] 2 tests from DensityFittingTest (2 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -11786,17 +11822,17 @@ 18: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 18: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 18: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup -18: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) +18: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (1 ms) 18: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 18: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 18: [ RUN ] DensityFittingOptionsTest.KvtToInternal 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) +18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (1 ms total) +18: [==========] 18 tests from 4 test suites ran. (3 ms total) 18: [ PASSED ] 18 tests. 18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec test 19 @@ -11843,7 +11879,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to 1073732577 +19: Setting the LD random seed to -4221146 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11856,7 +11892,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11881,7 +11917,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -664067 +19: Setting the LD random seed to -8395685 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11894,7 +11930,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (47 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (1 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -11919,7 +11955,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -613484065 +19: Setting the LD random seed to -551490049 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11932,7 +11968,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (139 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -11957,7 +11993,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -269313 +19: Setting the LD random seed to -52505729 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11979,7 +12015,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (74 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (5 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -12015,7 +12051,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -73152865 +19: Setting the LD random seed to -34603053 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12039,7 +12075,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (104 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (6 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12063,7 +12099,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -71341318 +19: Setting the LD random seed to -134283338 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12077,8 +12113,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (373 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (4 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (23 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12099,7 +12135,7 @@ 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (1 ms total) +19: [----------] 9 tests from QMMMOptionsTest (0 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -12112,9 +12148,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (376 ms total) +19: [==========] 21 tests from 5 test suites ran. (24 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.39 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12161,7 +12197,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to 113245931 +20: Setting the LD random seed to -1208492194 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12174,10 +12210,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (6 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (18 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (6 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (18 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -12204,7 +12240,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -599 +20: Setting the LD random seed to -295928867 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12217,7 +12253,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (113 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12242,7 +12278,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -54625922 +20: Setting the LD random seed to -605028497 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12255,7 +12291,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (5 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12280,7 +12316,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -1879572513 +20: Setting the LD random seed to -1645952547 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12293,7 +12329,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (5 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12318,7 +12354,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to 1878766509 +20: Setting the LD random seed to -67933573 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12331,8 +12367,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (93 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (219 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (12 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (23 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12361,7 +12397,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -71336987 +20: Setting the LD random seed to -36215121 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12374,7 +12410,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (98 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12399,7 +12435,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to 670810043 +20: Setting the LD random seed to 510588927 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12437,7 +12473,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -807535809 +20: Setting the LD random seed to -633606915 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12450,7 +12486,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (139 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (44 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12475,7 +12511,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -1017709133 +20: Setting the LD random seed to -2034282278 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12497,13 +12533,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (137 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (380 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (20 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (73 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (607 ms total) +20: [==========] 16 tests from 4 test suites ran. (115 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.63 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.13 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -12653,7 +12689,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -1084264961 +21: Setting the LD random seed to -345741981 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -12666,7 +12702,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -63668907 +21: Setting the LD random seed to -107073 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -12686,7 +12722,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1076134178 +21: Setting the LD random seed to -6299970 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12706,7 +12742,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 2012985739 +21: Setting the LD random seed to -68239938 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12724,7 +12760,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 2127474647 +21: Setting the LD random seed to -34340874 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12736,7 +12772,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -286072837 +21: Setting the LD random seed to -402835457 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -12761,13 +12797,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (600 ms) -21: [----------] 8 tests from PlumedOptionsTest (601 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (201 ms) +21: [----------] 8 tests from PlumedOptionsTest (201 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (601 ms total) +21: [==========] 8 tests from 1 test suite ran. (201 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.62 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.21 sec test 22 Start 22: PlumedMDTests @@ -12788,12 +12824,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (41 ms total) +22: [==========] 2 tests from 1 test suite ran. (15 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.05 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.02 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -12847,7 +12883,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -14730789 +23: Setting the LD random seed to -680265922 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12860,7 +12896,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (4 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (2 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -12885,7 +12921,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -1076216323 +23: Setting the LD random seed to 1509555711 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12898,7 +12934,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (85 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (2 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -12923,7 +12959,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -1679820328 +23: Setting the LD random seed to 2145385679 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -12945,7 +12981,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (195 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (5 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -12981,7 +13017,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -235029411 +23: Setting the LD random seed to 769654643 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13005,8 +13041,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (11 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (297 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (6 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (16 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -13014,9 +13050,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (298 ms total) +23: [==========] 12 tests from 4 test suites ran. (17 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.36 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.04 sec test 24 Start 24: AppliedForcesUnitTest @@ -13095,7 +13131,7 @@ 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (3 ms total) +25: [----------] 24 tests from Bond/ListedForcesTest (1 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -13164,7 +13200,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (4 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (2 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -13203,7 +13239,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -13230,7 +13266,7 @@ 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) +25: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -13269,7 +13305,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -13314,7 +13350,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (0 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -13338,9 +13374,9 @@ 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (17 ms total) +25: [==========] 132 tests from 9 test suites ran. (8 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.02 sec test 26 Start 26: NbnxmTests @@ -13430,29 +13466,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -13622,29 +13658,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -13670,29 +13706,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -13718,29 +13754,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -13910,29 +13946,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -13958,35 +13994,35 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB @@ -13994,11 +14030,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch @@ -14008,91 +14044,91 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB @@ -14100,9 +14136,9 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -14110,57 +14146,57 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support @@ -14521,10 +14557,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (488 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (284 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (489 ms total) +26: [==========] 383 tests from 4 test suites ran. (285 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -14725,7 +14761,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.52 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.30 sec test 27 Start 27: NbnxmGpuTests @@ -14735,7 +14771,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.05 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.03 sec test 28 Start 28: CommandLineUnitTests @@ -14751,7 +14787,7 @@ 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -28: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) +28: [----------] 3 tests from CommandLineHelpModuleTest (0 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -14799,7 +14835,7 @@ 28: [ RUN ] CommandLineParserTest.HandlesString 28: [ OK ] CommandLineParserTest.HandlesString (0 ms) 28: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues -28: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) +28: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (1 ms) 28: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 28: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 28: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers @@ -14812,7 +14848,7 @@ 28: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 28: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 28: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -28: [----------] 13 tests from CommandLineParserTest (0 ms total) +28: [----------] 13 tests from CommandLineParserTest (1 ms total) 28: 28: [----------] 6 tests from CommandLineProgramContextTest 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -14881,15 +14917,15 @@ 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (64 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (66 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (2 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (73 ms total) +28: [==========] 60 tests from 7 test suites ran. (6 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.09 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.02 sec test 29 Start 29: DomDecTests @@ -14925,7 +14961,7 @@ 29: [----------] Global test environment tear-down 29: [==========] 9 tests from 2 test suites ran. (0 ms total) 29: [ PASSED ] 9 tests. -29/92 Test #29: DomDecTests ............................... Passed 0.02 sec +29/92 Test #29: DomDecTests ............................... Passed 0.01 sec test 30 Start 30: DomDecMpiTests @@ -14936,19 +14972,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (3 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (1 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (1 ms) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -30: [----------] 4 tests from HaloExchangeTest (7 ms total) +30: [----------] 4 tests from HaloExchangeTest (1 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (10 ms total) +30: [==========] 4 tests from 1 test suite ran. (1 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.07 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.03 sec test 31 Start 31: EwaldUnitTests @@ -14974,7 +15010,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (18 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -14992,7 +15028,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -15022,11 +15058,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -15040,9 +15076,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline @@ -15058,7 +15094,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread @@ -15078,7 +15114,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline @@ -15132,9 +15168,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread @@ -15148,9 +15184,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline @@ -15166,7 +15202,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread @@ -15186,10 +15222,10 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (85 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (74 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15448,7 +15484,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (13 ms total) +31: [----------] 64 tests from Pme_SolveTest (7 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15579,7 +15615,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (4 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -15710,7 +15746,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (5 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (3 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15838,7 +15874,7 @@ 31: 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (41 ms) +31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15969,7 +16005,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (52 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (6 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -16116,7 +16152,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (11 ms total) +31: [----------] 72 tests from Pme_GatherTest (7 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -16126,48 +16162,48 @@ 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) +31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 @@ -16180,10 +16216,10 @@ 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (33 ms total) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (22 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (207 ms total) +31: [==========] 407 tests from 9 test suites ran. (124 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16282,7 +16318,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.27 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.16 sec test 32 Start 32: FFTUnitTests @@ -16319,12 +16355,12 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (1 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (6 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (9 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (23 ms total) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (8 ms) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (21 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 @@ -16334,9 +16370,9 @@ 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (44 ms total) +32: [==========] 15 tests from 4 test suites ran. (42 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.09 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.07 sec test 33 Start 33: GpuUtilsUnitTests @@ -16548,7 +16584,7 @@ 33: [----------] Global test environment tear-down 33: [==========] 67 tests from 22 test suites ran. (0 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.05 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.03 sec test 34 Start 34: HardwareUnitTests @@ -16559,19 +16595,19 @@ 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel -34: [ OK ] CpuInfoTest.SupportLevel (3 ms) -34: [----------] 1 test from CpuInfoTest (3 ms total) +34: [ OK ] CpuInfoTest.SupportLevel (1 ms) +34: [----------] 1 test from CpuInfoTest (1 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (19 ms) +34: [ OK ] HardwareTopologyTest.Execute (13 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (19 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (11 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (17 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (13 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (17 ms) -34: [----------] 4 tests from HardwareTopologyTest (73 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (9 ms) +34: [----------] 4 tests from HardwareTopologyTest (47 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -16595,7 +16631,7 @@ 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (1 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 @@ -16608,14 +16644,14 @@ 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (1 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) +34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (0 ms total) 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -16629,16 +16665,16 @@ 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (87 ms total) +34: [==========] 22 tests from 10 test suites ran. (57 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.10 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.07 sec test 35 Start 35: MathUnitTests @@ -16687,7 +16723,7 @@ 35: 35: [----------] 8 tests from ComplexNumberTest 35: [ RUN ] ComplexNumberTest.RealComplexMultiply -35: [ OK ] ComplexNumberTest.RealComplexMultiply (0 ms) +35: [ OK ] ComplexNumberTest.RealComplexMultiply (1 ms) 35: [ RUN ] ComplexNumberTest.RealComplexExp 35: [ OK ] ComplexNumberTest.RealComplexExp (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAdd @@ -16702,7 +16738,7 @@ 35: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAbs2 35: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) -35: [----------] 8 tests from ComplexNumberTest (1 ms total) +35: [----------] 8 tests from ComplexNumberTest (5 ms total) 35: 35: [----------] 11 tests from TranslateAndScaleTest 35: [ RUN ] TranslateAndScaleTest.identityTransformation @@ -16756,18 +16792,18 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (14 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (18 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (1 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationCorrect 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (39 ms total) +35: [----------] 14 tests from DensitySimilarityTest (31 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -16846,7 +16882,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (1 ms total) +35: [----------] 21 tests from FunctionTest (11 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -17427,7 +17463,7 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (44 ms total) +35: [==========] 328 tests from 41 test suites ran. (49 ms total) 35: [ PASSED ] 328 tests. 35/92 Test #35: MathUnitTests ............................. Passed 0.06 sec test 36 @@ -17489,7 +17525,7 @@ 36: [----------] 17 tests from ThreadAffinityTest (1 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (2 ms total) +36: [==========] 21 tests from 2 test suites ran. (1 ms total) 36: [ PASSED ] 21 tests. 36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.01 sec test 37 @@ -17504,7 +17540,7 @@ 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled @@ -17513,7 +17549,7 @@ 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (6 ms total) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (4 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly @@ -17530,12 +17566,12 @@ 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (4 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (12 ms total) +37: [==========] 13 tests from 2 test suites ran. (8 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.03 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec test 38 Start 38: MDSpanTests @@ -17665,10 +17701,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (15 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (13 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (95 ms) -39: [----------] 2 tests from CheckpointDataTest (110 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (96 ms) +39: [----------] 2 tests from CheckpointDataTest (109 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -17857,9 +17893,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (111 ms total) +39: [==========] 97 tests from 7 test suites ran. (110 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.13 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 0.12 sec test 40 Start 40: OnlineHelpUnitTests @@ -17925,7 +17961,7 @@ 40: [----------] 11 tests from HelpWriterContextTest (0 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (1 ms total) +40: [==========] 22 tests from 4 test suites ran. (0 ms total) 40: [ PASSED ] 22 tests. 40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec test 41 @@ -18195,7 +18231,7 @@ 41: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 41: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -41: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) +41: [----------] 6 tests from TreeValueSupportAdjustTest (3 ms total) 41: 41: [----------] 7 tests from TreeValueSupportTest 41: [ RUN ] TreeValueSupportTest.SupportsBooleanOption @@ -18212,10 +18248,10 @@ 41: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsEnumOption 41: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -41: [----------] 7 tests from TreeValueSupportTest (0 ms total) +41: [----------] 7 tests from TreeValueSupportTest (4 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (2 ms total) +41: [==========] 112 tests from 18 test suites ran. (10 ms total) 41: [ PASSED ] 112 tests. 41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 @@ -18313,12 +18349,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (18 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (5 ms total) +42: [==========] 37 tests from 5 test suites ran. (19 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.03 sec test 43 Start 43: RandomUnitTests @@ -18446,9 +18482,9 @@ 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 44 tests from 10 test suites ran. (2 ms total) +43: [==========] 44 tests from 10 test suites ran. (1 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.01 sec test 44 Start 44: RestraintTests @@ -18480,7 +18516,7 @@ 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (5 ms) +45: [ OK ] SplineTableTest/0.LJ12 (3 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -18488,14 +18524,14 @@ 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (10 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (7 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (11 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (8 ms) 45: [ RUN ] SplineTableTest/0.Simd -45: [ OK ] SplineTableTest/0.Simd (2 ms) +45: [ OK ] SplineTableTest/0.Simd (1 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (9 ms) -45: [----------] 10 tests from SplineTableTest/0 (41 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (7 ms) +45: [----------] 10 tests from SplineTableTest/0 (29 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -18511,19 +18547,19 @@ 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions -45: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) +45: [ OK ] SplineTableTest/1.TwoFunctions (0 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions 45: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 45: [ RUN ] SplineTableTest/1.Simd 45: [ OK ] SplineTableTest/1.Simd (0 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions -45: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -45: [----------] 10 tests from SplineTableTest/1 (7 ms total) +45: [ OK ] SplineTableTest/1.SimdTwoFunctions (0 ms) +45: [----------] 10 tests from SplineTableTest/1 (5 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (48 ms total) +45: [==========] 20 tests from 2 test suites ran. (34 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.06 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.04 sec test 46 Start 46: TaskAssignmentUnitTests @@ -18640,7 +18676,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (1 ms) +48: [ OK ] IndexTest.WriteIndexWorks (2 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18652,8 +18688,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -48: [----------] 3 tests from IndexTest (5 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) +48: [----------] 3 tests from IndexTest (8 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -18947,7 +18983,7 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (7 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (5 ms total) 48: 48: [----------] Global test environment tear-down 48: [==========] 153 tests from 10 test suites ran. (15 ms total) @@ -19490,7 +19526,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (16 ms total) +50: [----------] 56 tests from SimdMathTest (12 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -19642,7 +19678,7 @@ 50: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 288 tests from 22 test suites ran. (17 ms total) +50: [==========] 288 tests from 22 test suites ran. (13 ms total) 50: [ PASSED ] 288 tests. 50/92 Test #50: SimdUnitTests ............................. Passed 0.03 sec test 51 @@ -19703,7 +19739,7 @@ 52: [----------] Global test environment set-up. 52: [----------] 7 tests from Entropy 52: [ RUN ] Entropy.Schlitter_300_NoLinear -52: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) +52: [ OK ] Entropy.Schlitter_300_NoLinear (1 ms) 52: [ RUN ] Entropy.Schlitter_300_Linear 52: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 52: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear @@ -19716,7 +19752,7 @@ 52: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_300_Linear 52: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -52: [----------] 7 tests from Entropy (0 ms total) +52: [----------] 7 tests from Entropy (5 ms total) 52: 52: [----------] 2 tests from GmxChiTest 52: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -19733,7 +19769,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (438 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (305 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -19748,8 +19784,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (468 ms) -52: [----------] 2 tests from GmxChiTest (965 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (134 ms) +52: [----------] 2 tests from GmxChiTest (485 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -19763,7 +19799,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (4 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (5 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19775,7 +19811,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) 52: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19787,7 +19823,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) +52: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) 52: [ RUN ] MindistTest.mindistPicksUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19799,7 +19835,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (53 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19812,7 +19848,7 @@ 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.ngWorks (0 ms) +52: [ OK ] MindistTest.ngWorks (1 ms) 52: [ RUN ] MindistTest.groupWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19824,7 +19860,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (103 ms) +52: [ OK ] MindistTest.groupWorks (1 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19836,7 +19872,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.maxDistWorks (0 ms) +52: [ OK ] MindistTest.maxDistWorks (1 ms) 52: [ RUN ] MindistTest.noPbcWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19848,7 +19884,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.noPbcWorks (0 ms) +52: [ OK ] MindistTest.noPbcWorks (1 ms) 52: [ RUN ] MindistTest.resPerTimeWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19860,7 +19896,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (97 ms) +52: [ OK ] MindistTest.resPerTimeWorks (1 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19872,8 +19908,8 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 -52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (265 ms total) +52: [ OK ] MindistTest.matrixWorks (1 ms) +52: [----------] 10 tests from MindistTest (17 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -19883,14 +19919,14 @@ 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (3 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19898,7 +19934,7 @@ 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19920,7 +19956,7 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (5 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19943,7 +19979,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (3 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19966,7 +20002,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20014,7 +20050,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20037,7 +20073,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20060,13 +20096,13 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (17 ms total) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (2 ms) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (29 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (1248 ms total) +52: [==========] 31 tests from 4 test suites ran. (537 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 1.27 sec +52/92 Test #52: GmxAnaTest ................................ Passed 0.55 sec test 53 Start 53: GmxPreprocessTests @@ -20082,7 +20118,7 @@ 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works -53: [ OK ] GenconfTest.nbox_Works (0 ms) +53: [ OK ] GenconfTest.nbox_Works (2 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works 53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works @@ -20101,7 +20137,7 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -53: [----------] 4 tests from GenconfTest (2 ms total) +53: [----------] 4 tests from GenconfTest (3 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -20151,7 +20187,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -33570819 +53: Setting the LD random seed to -168312833 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20171,7 +20207,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (278 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (185 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -20203,7 +20239,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to -1811984389 +53: Setting the LD random seed to -281035201 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20220,8 +20256,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (389 ms) -53: [----------] 2 tests from GenionTest (668 ms total) +53: [ OK ] GenionTest.NoIonPlacement (178 ms) +53: [----------] 2 tests from GenionTest (364 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -20239,8 +20275,8 @@ 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' -53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -53: [----------] 1 test from GenRestrTest (1 ms total) +53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) +53: [----------] 1 test from GenRestrTest (0 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -20309,7 +20345,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -53: Setting the LD random seed to 1602157311 +53: Setting the LD random seed to -110244427 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20317,7 +20353,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1526382543 +53: Setting gen_seed to -22020113 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20363,7 +20399,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -16957473 +53: Setting the LD random seed to -134150 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20371,7 +20407,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -272712845 +53: Setting gen_seed to -198930 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20387,9 +20423,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (49 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -69383489 +53: Setting the LD random seed to -538969219 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20397,7 +20433,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -21086370 +53: Setting gen_seed to -205904 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20413,8 +20449,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (19 ms) -53: [----------] 3 tests from GromppDirectiveTest (73 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (4 ms) +53: [----------] 3 tests from GromppDirectiveTest (10 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -20448,7 +20484,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 53: 53: Output configuration contains 8 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (4 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (2 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 53: Initialising inter-atomic distances... 53: @@ -20623,8 +20659,8 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 53: 53: Output configuration contains 6 atoms in 3 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (11 ms total) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) +53: [----------] 6 tests from InsertMoleculesTest (6 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -20657,34 +20693,34 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (3 ms) +53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (6 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (2 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (10 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (2 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (11 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (2 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (6 ms) +53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) +53: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) 53: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -20761,7 +20797,7 @@ 53: Lambda state must be set, either with init-lambda-state or with 53: init-lambda 53: -53: [ OK ] GetIrTest.MtsCheckNstdhdl (5 ms) +53: [ OK ] GetIrTest.MtsCheckNstdhdl (0 ms) 53: [ RUN ] GetIrTest.MtsCheckSDNotSupported 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -20779,39 +20815,39 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (5 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (3 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (4 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (5 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (1 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (5 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (5 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (2 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsMimic (2 ms) +53: [ OK ] GetIrTest.AcceptsMimic (1 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -20825,7 +20861,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) +53: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -20848,7 +20884,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) +53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -20874,13 +20910,13 @@ 53: 53: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (0 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (0 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (0 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -20890,7 +20926,7 @@ 53: potentials. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (0 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -20917,7 +20953,7 @@ 53: simulation after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (0 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -20926,12 +20962,12 @@ 53: simulation after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (0 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (115 ms total) +53: [----------] 35 tests from GetIrTest (47 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -21017,7 +21053,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (14 ms) +53: [ OK ] SolvateTest.cs_cp_Works (8 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21062,7 +21098,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (16 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (10 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21106,7 +21142,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (8 ms) +53: [ OK ] SolvateTest.shell_Works (5 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21153,7 +21189,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (59 ms) +53: [ OK ] SolvateTest.update_Topology_Works (35 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -21194,8 +21230,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) -53: [----------] 6 tests from SolvateTest (107 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (3 ms) +53: [----------] 6 tests from SolvateTest (66 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -21473,7 +21509,7 @@ 53: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 53: Skipping interaction type that does not represent a interaction with parameters converted in grompp 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (1 ms total) +53: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (0 ms total) 53: 53: [----------] 45 tests from SinglePeptideFragments/EditconfTest 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 @@ -21481,55 +21517,55 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (4 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 53: 53: Select a group for output: @@ -21539,7 +21575,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 53: 53: Select a group for output: @@ -21559,7 +21595,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 53: 53: Select a group for output: @@ -21599,7 +21635,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 53: 53: Select a group for output: @@ -21609,7 +21645,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 53: 53: Select a group for output: @@ -21619,7 +21655,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21632,7 +21668,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21658,7 +21694,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21671,7 +21707,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21710,7 +21746,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21723,7 +21759,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21736,7 +21772,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21756,7 +21792,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21796,7 +21832,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21816,7 +21852,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21876,7 +21912,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21896,7 +21932,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21916,7 +21952,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21935,7 +21971,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21954,7 +21990,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21973,7 +22009,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21992,7 +22028,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22049,7 +22085,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22068,7 +22104,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22087,8 +22123,8 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (73 ms total) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (0 ms) +53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (42 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -22123,18 +22159,18 @@ 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (7 ms total) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (5 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -303169733 +53: Setting the LD random seed to -1367508497 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to -209747973 +53: Setting the LD random seed to -1913028621 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' @@ -22157,7 +22193,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -205521474 +53: Setting the LD random seed to -51161425 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22165,7 +22201,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1225430033 +53: Setting gen_seed to -2301001 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22203,7 +22239,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1082786693 +53: Setting the LD random seed to -4223108 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22211,7 +22247,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1584778742 +53: Setting gen_seed to -1140637697 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22227,7 +22263,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (1 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22249,7 +22285,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -109151314 +53: Setting the LD random seed to -1689454642 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22257,7 +22293,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -973275281 +53: Setting gen_seed to -327299089 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22273,7 +22309,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (1 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22295,7 +22331,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 1744825780 +53: Setting the LD random seed to -201675521 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22303,7 +22339,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2125117205 +53: Setting gen_seed to -1078788105 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22319,12 +22355,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (1 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to -585236625 +53: Setting the LD random seed to -1074087971 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -9454465 +53: Setting the LD random seed to -2051837451 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22332,15 +22368,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2076179705 +53: Setting gen_seed to -135827714 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -1351095426 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (7 ms) +53: Setting the LD random seed to -83952785 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -537437057 +53: Setting the LD random seed to -67208272 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22348,12 +22384,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1459624977 +53: Setting gen_seed to -1627524165 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to -1888635945 +53: Setting the LD random seed to 532653967 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22361,12 +22397,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1141297666 +53: Setting gen_seed to -142963225 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -740360581 +53: Setting the LD random seed to -1090526473 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22374,12 +22410,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -29864069 +53: Setting gen_seed to -406266114 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -4165 +53: Setting the LD random seed to -65619 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22387,12 +22423,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1943103487 +53: Setting gen_seed to -67145185 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -1283736836 +53: Setting the LD random seed to -338772995 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22400,12 +22436,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 201326458 +53: Setting gen_seed to -537134982 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -295968003 +53: Setting the LD random seed to -277348385 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22413,12 +22449,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -9966473 +53: Setting gen_seed to -526339 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -151162884 +53: Setting the LD random seed to -10643713 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22426,10 +22462,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1209679913 +53: Setting gen_seed to -1167075605 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22451,7 +22487,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 796868601 +53: Setting the LD random seed to 1577037231 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22459,7 +22495,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1325105116 +53: Setting gen_seed to -17171587 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22497,7 +22533,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -269484208 +53: Setting the LD random seed to 2089773038 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22505,7 +22541,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1050019 +53: Setting gen_seed to -539660565 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22523,14 +22559,14 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to 2147448717 +53: Setting the LD random seed to -272737294 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -33574984 +53: Setting the LD random seed to 2080288447 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22538,7 +22574,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1211272642 +53: Setting gen_seed to -203949954 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22554,14 +22590,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to -348465665 +53: Setting the LD random seed to -553754985 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22583,7 +22619,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -268535809 +53: Setting the LD random seed to -22024449 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22591,7 +22627,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1074401665 +53: Setting gen_seed to -491655697 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22609,16 +22645,16 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to 526907863 +53: Setting the LD random seed to 335010803 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (5 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (116 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (3 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (85 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 260 tests from 16 test suites ran. (1180 ms total) +53: [==========] 260 tests from 16 test suites ran. (632 ms total) 53: [ PASSED ] 220 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -22661,7 +22697,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 1.20 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 0.65 sec test 54 Start 54: Pdb2gmx1Test @@ -22750,7 +22786,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22833,7 +22869,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22912,7 +22948,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22993,7 +23029,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (10 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23076,7 +23112,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (31 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23159,7 +23195,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23245,7 +23281,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23327,7 +23363,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23411,7 +23447,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23497,7 +23533,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (33 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23577,7 +23613,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23660,7 +23696,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23739,7 +23775,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23820,7 +23856,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (10 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23903,7 +23939,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (29 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23986,7 +24022,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24072,7 +24108,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24154,7 +24190,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24238,7 +24274,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24324,7 +24360,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (33 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24404,7 +24440,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (10 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24487,7 +24523,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24566,7 +24602,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24647,7 +24683,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (10 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24730,7 +24766,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (29 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24813,7 +24849,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24899,7 +24935,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24981,7 +25017,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25065,7 +25101,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (10 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25151,13 +25187,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (669 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (32 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (473 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (669 ms total) +54: [==========] 30 tests from 1 test suite ran. (473 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.68 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.48 sec test 55 Start 55: Pdb2gmx2Test @@ -25382,7 +25418,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25601,7 +25637,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25816,7 +25852,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26033,7 +26069,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26252,7 +26288,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (34 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (26 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26471,7 +26507,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26693,7 +26729,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26911,7 +26947,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27131,7 +27167,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27353,7 +27389,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27569,7 +27605,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27788,7 +27824,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28003,7 +28039,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28220,7 +28256,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (12 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28439,7 +28475,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (33 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28658,7 +28694,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28880,7 +28916,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29098,7 +29134,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29318,7 +29354,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29540,8 +29576,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (440 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (26 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (331 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -29769,7 +29805,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -29998,7 +30034,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30223,7 +30259,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30450,7 +30486,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30679,7 +30715,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30908,7 +30944,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31140,7 +31176,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31368,7 +31404,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31598,7 +31634,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31830,7 +31866,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32056,7 +32092,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32285,7 +32321,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32510,7 +32546,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32737,7 +32773,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32966,7 +33002,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33195,7 +33231,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33427,7 +33463,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33655,7 +33691,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33885,7 +33921,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -34117,13 +34153,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (473 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (343 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (914 ms total) +55: [==========] 40 tests from 2 test suites ran. (674 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 0.93 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 0.69 sec test 56 Start 56: Pdb2gmx3Test @@ -34223,7 +34259,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34317,7 +34353,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34407,7 +34443,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34499,7 +34535,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34593,7 +34629,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34687,7 +34723,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34784,7 +34820,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34877,7 +34913,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34972,7 +35008,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (55 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -35069,8 +35105,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (165 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (434 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (214 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -35148,8 +35184,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (8 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (8 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -35249,7 +35285,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (124 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35350,7 +35386,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (124 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35447,7 +35483,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (139 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35546,7 +35582,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (137 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35647,7 +35683,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (149 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (32 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35734,7 +35770,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (131 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (7 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35835,7 +35871,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35939,7 +35975,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (85 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36039,7 +36075,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36141,7 +36177,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36245,7 +36281,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (65 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36335,8 +36371,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (14 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (1049 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (7 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (197 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -36450,7 +36486,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (25 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (13 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36644,7 +36680,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (12 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36756,7 +36792,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (25 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (13 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36950,7 +36986,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (23 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (12 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37068,7 +37104,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (25 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37306,7 +37342,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (24 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (13 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37412,7 +37448,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37563,8 +37599,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (193 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (12 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (106 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -37708,7 +37744,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (9 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37850,7 +37886,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37992,7 +38028,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38134,8 +38170,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (67 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (36 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -38392,7 +38428,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (200 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (116 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38479,7 +38515,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (52 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (30 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38659,7 +38695,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (296 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (177 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38746,13 +38782,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (53 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (603 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (30 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (355 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (2359 ms total) +56: [==========] 39 tests from 6 test suites ran. (919 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 2.38 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 0.93 sec test 57 Start 57: CorrelationsTest @@ -38763,26 +38799,26 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (22 ms) +57: [ OK ] AutocorrTest.EacNormal (30 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (15 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (16 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (28 ms) +57: [ OK ] AutocorrTest.EacCos (32 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (43 ms) +57: [ OK ] AutocorrTest.EacVector (53 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (0 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (46 ms) +57: [ OK ] AutocorrTest.EacP0 (48 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (48 ms) +57: [ OK ] AutocorrTest.EacP1 (53 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (87 ms) +57: [ OK ] AutocorrTest.EacP2 (89 ms) 57: [ RUN ] AutocorrTest.EacP3 57: [ OK ] AutocorrTest.EacP3 (2 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (37 ms) -57: [----------] 10 tests from AutocorrTest (335 ms total) +57: [ OK ] AutocorrTest.EacP4 (45 ms) +57: [----------] 10 tests from AutocorrTest (374 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 @@ -38794,18 +38830,18 @@ 57: [ RUN ] ExpfitTest.EffnEXP5 57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 -57: [ OK ] ExpfitTest.EffnEXP7 (2 ms) +57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (10 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (8 ms) 57: [ RUN ] ExpfitTest.EffnERF 57: [ OK ] ExpfitTest.EffnERF (1 ms) 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (1 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (4 ms) +57: [ OK ] ExpfitTest.EffnVAC (3 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (9 ms) -57: [----------] 10 tests from ExpfitTest (34 ms total) +57: [ OK ] ExpfitTest.EffnPRES (7 ms) +57: [----------] 10 tests from ExpfitTest (28 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -38813,9 +38849,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (373 ms total) +57: [==========] 21 tests from 3 test suites ran. (405 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.39 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.42 sec test 58 Start 58: AnalysisDataUnitTests @@ -38850,7 +38886,7 @@ 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/0 (0 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -38869,7 +38905,7 @@ 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/1 (0 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -38888,7 +38924,7 @@ 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/2 (0 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -38907,7 +38943,7 @@ 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (0 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -38933,7 +38969,7 @@ 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (2 ms total) +58: [----------] 6 tests from AverageModuleTest (1 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest @@ -38982,7 +39018,7 @@ 58: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from BinAverageModuleTest (1 ms total) +58: [----------] 3 tests from BinAverageModuleTest (0 ms total) 58: 58: [----------] 4 tests from AbstractAverageHistogramTest 58: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -39005,9 +39041,9 @@ 58: [----------] 3 tests from LifetimeModuleTest (0 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (15 ms total) +58: [==========] 69 tests from 14 test suites ran. (9 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.02 sec test 59 Start 59: CoordinateIOTests @@ -39028,8 +39064,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms) -59: [----------] 1 test from OutputSelectorDeathTest (3 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) +59: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -39043,7 +39079,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (0 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39055,7 +39091,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (0 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39067,7 +39103,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (0 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39089,10 +39125,10 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (3 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -39141,7 +39177,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) +59: [ OK ] SetAtomsTest.RemovesExistingAtoms (0 ms) 59: [ RUN ] SetAtomsTest.AddsNewAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39153,7 +39189,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) +59: [ OK ] SetAtomsTest.AddsNewAtoms (0 ms) 59: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39165,7 +39201,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) +59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (0 ms) 59: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39177,7 +39213,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) +59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (0 ms) 59: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39189,8 +39225,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -59: [----------] 5 tests from SetAtomsTest (6 ms total) +59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) +59: [----------] 5 tests from SetAtomsTest (3 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -39223,7 +39259,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39235,7 +39271,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39247,7 +39283,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39259,7 +39295,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39271,7 +39307,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39283,8 +39319,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (7 ms total) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (4 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -39298,7 +39334,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39310,7 +39346,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39322,8 +39358,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -39356,7 +39392,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39378,7 +39414,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39400,7 +39436,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (1 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39422,8 +39458,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (10 ms total) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (6 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -39437,7 +39473,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39449,7 +39485,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39461,8 +39497,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (2 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -39485,7 +39521,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39497,8 +39533,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms) +59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -39523,7 +39559,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39535,8 +39571,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) +59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms) +59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -39561,7 +39597,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39573,7 +39609,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (0 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39585,7 +39621,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39597,13 +39633,13 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) +59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (2 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (53 ms total) +59: [==========] 67 tests from 20 test suites ran. (30 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.07 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.04 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -39625,7 +39661,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (3 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -39664,7 +39700,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (0 ms) 60: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 60: Analyzed topology coordinates 60: @@ -39677,7 +39713,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (0 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 60: Analyzed topology coordinates 60: @@ -39731,7 +39767,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +60: [ OK ] AngleModuleTest.HandlesDynamicSelections (0 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: @@ -39744,7 +39780,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (0 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 60: Analyzed topology coordinates 60: @@ -39758,7 +39794,7 @@ 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -60: [----------] 11 tests from AngleModuleTest (13 ms total) +60: [----------] 11 tests from AngleModuleTest (16 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -39769,7 +39805,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (4 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -39787,7 +39823,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (3 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39806,7 +39842,7 @@ 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -60: [----------] 5 tests from ClustsizeTest (10 ms total) +60: [----------] 5 tests from ClustsizeTest (12 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -39825,7 +39861,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 @@ -39838,7 +39874,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (0 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) @@ -39849,28 +39885,28 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (3 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (12 ms total) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) +60: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -39910,7 +39946,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -39944,7 +39980,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (7 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -39961,7 +39997,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -39978,8 +40014,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -60: [----------] 6 tests from DistanceModuleTest (15 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) +60: [----------] 6 tests from DistanceModuleTest (20 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -39987,13 +40023,13 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (5 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) +60: [----------] 2 tests from ExtractClusterModuleTest (6 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -40062,7 +40098,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (48 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (37 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -40119,8 +40155,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (46 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (95 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (38 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (75 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -40136,7 +40172,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (4 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40164,7 +40200,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) +60: [ OK ] MsdModuleTest.oneDimensionalDiffusion (0 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40218,7 +40254,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 2128601041 +60: Setting the LD random seed to -1614815497 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40287,7 +40323,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -145564673 +60: Setting the LD random seed to -537692291 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40316,7 +40352,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (13 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (10 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -40352,7 +40388,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1945086847 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -151064641 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40381,7 +40417,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (10 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (9 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -40419,7 +40455,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -612381201 +60: Setting the LD random seed to -273418250 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40448,7 +40484,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (13 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (9 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -40484,7 +40520,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1740562175 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -777388685 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40513,7 +40549,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (10 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (8 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -40551,7 +40587,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -305432065 +60: Setting the LD random seed to -581010562 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40580,7 +40616,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (12 ms) +60: [ OK ] MsdModuleTest.molTest (9 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -40620,7 +40656,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1903738343 +60: Setting the LD random seed to -9210020 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40649,7 +40685,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (12 ms) +60: [ OK ] MsdModuleTest.beginFit (10 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -40689,7 +40725,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 997908475 +60: Setting the LD random seed to -5059433 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40718,7 +40754,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (12 ms) +60: [ OK ] MsdModuleTest.endFit (9 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -40761,7 +40797,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1842065275 +60: Setting the LD random seed to -6309907 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40790,8 +40826,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms) -60: [----------] 13 tests from MsdModuleTest (120 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (12 ms) +60: [----------] 13 tests from MsdModuleTest (102 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -40806,7 +40842,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: @@ -40845,7 +40881,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (0 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -40871,7 +40907,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (0 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -40884,7 +40920,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (0 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: @@ -40897,7 +40933,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (0 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 60: Analyzed topology coordinates 60: @@ -40926,7 +40962,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (11 ms) +60: [ OK ] RdfModuleTest.BasicTest (12 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 @@ -40944,7 +40980,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (9 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -40970,8 +41006,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -60: [----------] 5 tests from RdfModuleTest (52 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (11 ms) +60: [----------] 5 tests from RdfModuleTest (49 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -41017,7 +41053,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (5 ms) +60: [ OK ] SasaModuleTest.BasicTest (4 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41061,7 +41097,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) +60: [ OK ] SasaModuleTest.HandlesSelectedResidues (4 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41149,7 +41185,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41193,8 +41229,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) -60: [----------] 5 tests from SasaModuleTest (19 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) +60: [----------] 5 tests from SasaModuleTest (21 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -41211,7 +41247,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (2 ms) +60: [ OK ] SelectModuleTest.BasicTest (1 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41241,7 +41277,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) 60: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41297,7 +41333,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueNumbers (0 ms) +60: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 60: [ RUN ] SelectModuleTest.WritesResidueIndices 60: Analyzed topology coordinates 60: @@ -41311,7 +41347,7 @@ 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) -60: [----------] 8 tests from SelectModuleTest (11 ms total) +60: [----------] 8 tests from SelectModuleTest (13 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -41329,12 +41365,12 @@ 60: [ RUN ] SurfaceAreaTest.SurfacePoints122 60: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) 60: [ RUN ] SurfaceAreaTest.Computes100Points -60: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) +60: [ OK ] SurfaceAreaTest.Computes100Points (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) +60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (5 ms total) +60: [----------] 10 tests from SurfaceAreaTest (8 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -41350,7 +41386,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TopologyInformation.WorksWithGroFile (0 ms) +60: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) 60: [ RUN ] TopologyInformation.WorksWithPdbFile 60: 60: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -41362,7 +41398,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TopologyInformation.WorksWithPdbFile (0 ms) +60: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) 60: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -41396,7 +41432,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Setting the LD random seed to -21242241 +60: Setting the LD random seed to -171966561 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -41410,8 +41446,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (166 ms) -60: [----------] 4 tests from TopologyInformation (168 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (199 ms) +60: [----------] 4 tests from TopologyInformation (201 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -41428,7 +41464,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) +60: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) 60: [ RUN ] TrajectoryModuleTest.PlotsXOnly 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41473,8 +41509,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -60: [----------] 4 tests from TrajectoryModuleTest (5 ms total) +60: [ OK ] TrajectoryModuleTest.HandlesNoForces (0 ms) +60: [----------] 4 tests from TrajectoryModuleTest (6 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -41560,7 +41596,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41593,7 +41629,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41626,7 +41662,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41659,7 +41695,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41692,7 +41728,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41725,7 +41761,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41791,7 +41827,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41824,7 +41860,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41857,7 +41893,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41890,7 +41926,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41923,7 +41959,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41956,7 +41992,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42022,7 +42058,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42055,7 +42091,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42088,7 +42124,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42121,7 +42157,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42154,7 +42190,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42187,7 +42223,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42220,7 +42256,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42253,7 +42289,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42286,7 +42322,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42319,7 +42355,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42352,7 +42388,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42385,7 +42421,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42418,7 +42454,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42451,7 +42487,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42484,7 +42520,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42517,7 +42553,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42550,7 +42586,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42583,7 +42619,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42616,7 +42652,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42649,7 +42685,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42682,7 +42718,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42715,7 +42751,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42748,7 +42784,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42781,7 +42817,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42814,7 +42850,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42847,7 +42883,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42880,7 +42916,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42913,7 +42949,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42946,7 +42982,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42979,7 +43015,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43012,7 +43048,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43045,7 +43081,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43078,7 +43114,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43111,7 +43147,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43144,7 +43180,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43177,7 +43213,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43210,7 +43246,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43243,7 +43279,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43276,7 +43312,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43309,7 +43345,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43342,7 +43378,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43375,7 +43411,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43408,7 +43444,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43441,7 +43477,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43474,7 +43510,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43507,7 +43543,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43540,7 +43576,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43573,7 +43609,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43606,7 +43642,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43672,7 +43708,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43705,7 +43741,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43738,7 +43774,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43771,7 +43807,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43804,7 +43840,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43837,7 +43873,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43870,7 +43906,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43903,7 +43939,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43936,7 +43972,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43969,7 +44005,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44002,7 +44038,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44035,7 +44071,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44068,7 +44104,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44101,7 +44137,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44134,7 +44170,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44167,7 +44203,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44200,7 +44236,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44233,7 +44269,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44266,7 +44302,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44299,7 +44335,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44332,7 +44368,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44365,7 +44401,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44398,7 +44434,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44431,7 +44467,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44464,7 +44500,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44497,7 +44533,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44530,7 +44566,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44563,7 +44599,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44596,7 +44632,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44629,7 +44665,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44662,7 +44698,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44695,7 +44731,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44728,7 +44764,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44761,7 +44797,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44794,7 +44830,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44827,7 +44863,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44860,7 +44896,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44893,7 +44929,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44926,7 +44962,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44959,7 +44995,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44992,7 +45028,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45025,7 +45061,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45058,7 +45094,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45091,7 +45127,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45124,7 +45160,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45157,7 +45193,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45190,7 +45226,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45223,7 +45259,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45256,7 +45292,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45289,7 +45325,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45322,7 +45358,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45355,7 +45391,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45388,7 +45424,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45421,7 +45457,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45454,7 +45490,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45487,7 +45523,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45520,7 +45556,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45553,7 +45589,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45586,7 +45622,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45619,7 +45655,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45652,7 +45688,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45685,7 +45721,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45718,7 +45754,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45751,7 +45787,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45784,7 +45820,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45817,7 +45853,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45850,7 +45886,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45883,7 +45919,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45916,7 +45952,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45949,7 +45985,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45982,7 +46018,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46015,7 +46051,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46048,7 +46084,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46081,7 +46117,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46114,7 +46150,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46147,7 +46183,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46180,7 +46216,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46213,7 +46249,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46246,7 +46282,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46279,7 +46315,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46312,7 +46348,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46345,7 +46381,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46378,7 +46414,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46411,7 +46447,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46444,7 +46480,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46477,7 +46513,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46510,7 +46546,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46543,7 +46579,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46609,7 +46645,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46642,7 +46678,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46675,7 +46711,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46708,7 +46744,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46741,7 +46777,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46774,7 +46810,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46807,7 +46843,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46840,7 +46876,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46873,7 +46909,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46906,7 +46942,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46939,7 +46975,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47005,7 +47041,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47038,7 +47074,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47071,7 +47107,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47104,7 +47140,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47137,7 +47173,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47170,7 +47206,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47203,7 +47239,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47236,7 +47272,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47269,7 +47305,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47302,7 +47338,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47335,7 +47371,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47368,7 +47404,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47401,7 +47437,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47434,7 +47470,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47467,7 +47503,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47500,7 +47536,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47533,7 +47569,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47566,7 +47602,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47599,7 +47635,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47632,7 +47668,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47665,7 +47701,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47698,7 +47734,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47731,7 +47767,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47764,7 +47800,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47797,7 +47833,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47830,8 +47866,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (8 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2183 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (7 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (1786 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47839,7 +47875,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (6 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47851,8 +47887,8 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (11 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (2 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -47872,7 +47908,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47890,7 +47926,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47908,7 +47944,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47944,7 +47980,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47962,7 +47998,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47980,7 +48016,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48016,7 +48052,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48034,7 +48070,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48052,7 +48088,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48070,7 +48106,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48088,7 +48124,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48106,7 +48142,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48124,7 +48160,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48160,7 +48196,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48178,7 +48214,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48214,7 +48250,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48232,7 +48268,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48250,7 +48286,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48268,7 +48304,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48304,7 +48340,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48322,7 +48358,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48340,7 +48376,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48358,7 +48394,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/27 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48376,7 +48412,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48394,7 +48430,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48412,7 +48448,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48449,7 +48485,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48468,7 +48504,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (25 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48487,7 +48523,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48506,7 +48542,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48525,7 +48561,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48544,7 +48580,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48563,7 +48599,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48582,7 +48618,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48601,7 +48637,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48620,7 +48656,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48639,7 +48675,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48658,7 +48694,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48677,7 +48713,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48696,7 +48732,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48715,7 +48751,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48754,7 +48790,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48774,7 +48810,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (25 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48794,7 +48830,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (25 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48814,7 +48850,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (25 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48834,7 +48870,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48854,7 +48890,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48874,7 +48910,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48894,7 +48930,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48914,7 +48950,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48974,7 +49010,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (30 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48994,7 +49030,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49014,7 +49050,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (29 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49034,7 +49070,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (28 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49054,7 +49090,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (27 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49072,7 +49108,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (28 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49090,7 +49126,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49108,7 +49144,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49126,7 +49162,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49144,7 +49180,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49162,7 +49198,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49180,7 +49216,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49198,7 +49234,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49216,7 +49252,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49234,7 +49270,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49252,7 +49288,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49270,7 +49306,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49288,7 +49324,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49306,7 +49342,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (29 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49324,7 +49360,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49342,7 +49378,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49360,7 +49396,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49378,7 +49414,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (24 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49396,7 +49432,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (24 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (25 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49414,7 +49450,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49432,7 +49468,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49450,7 +49486,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49468,7 +49504,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49486,7 +49522,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (30 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49504,7 +49540,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49522,7 +49558,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49540,7 +49576,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49558,7 +49594,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49576,7 +49612,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (27 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49594,7 +49630,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49612,7 +49648,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (27 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49630,8 +49666,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (27 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (2332 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (33 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (2424 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -49689,7 +49725,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (99 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (83 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49713,7 +49749,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (4 ms) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (3 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49745,13 +49781,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (23 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (133 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (20 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (113 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (5208 ms total) +60: [==========] 393 tests from 21 test suites ran. (4900 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 5.23 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 4.92 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -49788,8 +49824,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (5 ms) -61: [----------] 1 test from OriresTest (5 ms total) +61: [ OK ] OriresTest.ExtractOrires (4 ms) +61: [----------] 1 test from OriresTest (4 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -49820,7 +49856,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (1 ms) +61: [ OK ] EnergyTest.ExtractEnergy (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49849,7 +49885,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49879,7 +49915,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -49935,7 +49971,7 @@ 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (5 ms total) +61: [----------] 5 tests from EnergyTest (3 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -49961,7 +49997,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (57 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (25 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -49985,7 +50021,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (67 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (39 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50009,13 +50045,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (48 ms) -61: [----------] 3 tests from ViscosityTest (173 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (29 ms) +61: [----------] 3 tests from ViscosityTest (94 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (189 ms total) +61: [==========] 12 tests from 5 test suites ran. (107 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.20 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.12 sec test 62 Start 62: ToolUnitTests @@ -50055,7 +50091,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -11611797 +62: Setting the LD random seed to -1162698789 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -50085,7 +50121,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -11611797 +62: ld-seed = -1162698789 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -52995,7 +53031,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (3 ms total) +62: [----------] 2 tests from DumpTest (2 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -53003,8 +53039,8 @@ 62: [ RUN ] HelpwritingTest.DumpWritesHelp 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp -62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -62: [----------] 3 tests from HelpwritingTest (0 ms total) +62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (1 ms) +62: [----------] 3 tests from HelpwritingTest (1 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -53083,7 +53119,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) +62: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -53216,7 +53252,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -76030081 +62: Setting the LD random seed to 2111557557 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53289,7 +53325,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -951070977 +62: Setting the LD random seed to -699238401 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53339,7 +53375,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (120 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (190 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -53374,7 +53410,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -1073743942 +62: Setting the LD random seed to -218105345 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53406,7 +53442,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (121 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (189 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -53442,7 +53478,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -1142980994 +62: Setting the LD random seed to -1174573313 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53473,7 +53509,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (121 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (191 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -53508,7 +53544,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -679761921 +62: Setting the LD random seed to -811798541 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53522,8 +53558,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (120 ms) -62: [----------] 4 tests from ConvertTprTest (484 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (194 ms) +62: [----------] 4 tests from ConvertTprTest (765 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -53561,7 +53597,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to 2058354559 +62: Setting the LD random seed to -11604053 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53573,8 +53609,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (122 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (122 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (198 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (198 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -53591,7 +53627,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53762,7 +53798,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (5 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -54128,12 +54164,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (9 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (6 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (877 ms total) +62: [==========] 63 tests from 8 test suites ran. (1377 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 0.89 sec +62/92 Test #62: ToolUnitTests ............................. Passed 1.39 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -54194,7 +54230,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -63: Setting the LD random seed to -50372929 +63: Setting the LD random seed to -208905 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54209,8 +54245,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (174 ms) -63: [----------] 1 test from ConvertTprTest (174 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (225 ms) +63: [----------] 1 test from ConvertTprTest (225 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -54267,7 +54303,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -63: Setting the LD random seed to 1336925694 +63: Setting the LD random seed to 249521887 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54280,13 +54316,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (145 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (145 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (360 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (360 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (320 ms total) +63: [==========] 2 tests from 2 test suites ran. (586 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.33 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.62 sec test 64 Start 64: FileIOTests @@ -54297,14 +54333,14 @@ 64: [----------] Global test environment set-up. 64: [----------] 4 tests from Checkpoint 64: [ RUN ] Checkpoint.ReadingThrowsWhenValueNotPresent -64: [ OK ] Checkpoint.ReadingThrowsWhenValueNotPresent (0 ms) +64: [ OK ] Checkpoint.ReadingThrowsWhenValueNotPresent (1 ms) 64: [ RUN ] Checkpoint.ReadingDoesNotThrowWhenValuePresent 64: [ OK ] Checkpoint.ReadingDoesNotThrowWhenValuePresent (0 ms) 64: [ RUN ] Checkpoint.KvtRoundTripInt64 64: [ OK ] Checkpoint.KvtRoundTripInt64 (0 ms) 64: [ RUN ] Checkpoint.KvtRoundTripReal 64: [ OK ] Checkpoint.KvtRoundTripReal (0 ms) -64: [----------] 4 tests from Checkpoint (0 ms total) +64: [----------] 4 tests from Checkpoint (1 ms total) 64: 64: [----------] 1 test from StructureIOTest 64: [ RUN ] StructureIOTest.ReadTpsConfRetainsChainids @@ -54316,7 +54352,7 @@ 64: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -64: [----------] 2 tests from FileMD5Test (1 ms total) +64: [----------] 2 tests from FileMD5Test (0 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -54351,7 +54387,7 @@ 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting 64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) -64: [----------] 4 tests from MatioTest (1 ms total) +64: [----------] 4 tests from MatioTest (2 ms total) 64: 64: [----------] 3 tests from MrcSerializer 64: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -54484,7 +54520,7 @@ 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -55207,7 +55243,7 @@ 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -64: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) +64: [----------] 360 tests from FileTypeMatch/FileTypeTest (0 ms total) 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -55221,9 +55257,9 @@ 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (9 ms total) +64: [==========] 421 tests from 17 test suites ran. (7 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.03 sec +64/92 Test #64: FileIOTests ............................... Passed 0.02 sec test 65 Start 65: SelectionUnitTests @@ -55268,7 +55304,7 @@ 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -65: [----------] 15 tests from IndexBlockTest (1 ms total) +65: [----------] 15 tests from IndexBlockTest (5 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -55293,7 +55329,7 @@ 65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -65: [----------] 11 tests from IndexMapTest (1 ms total) +65: [----------] 11 tests from IndexMapTest (8 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -55306,13 +55342,13 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (11 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (8 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (10 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox 65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (6 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC @@ -55322,7 +55358,7 @@ 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (27 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -55335,15 +55371,15 @@ 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (67 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (51 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions -65: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) +65: [ OK ] PositionCalculationTest.ComputesAtomPositions (1 ms) 65: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex 65: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions -65: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) +65: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (1 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 65: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions @@ -55364,7 +55400,7 @@ 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -65: [----------] 13 tests from PositionCalculationTest (1 ms total) +65: [----------] 13 tests from PositionCalculationTest (10 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -55382,7 +55418,7 @@ 65: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 65: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue -65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) +65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (1 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 65: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 @@ -55390,7 +55426,7 @@ 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 -65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) +65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (1 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 65: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 65: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 @@ -55433,11 +55469,11 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (6 ms total) +65: [----------] 33 tests from SelectionCollectionTest (8 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -65: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (1 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 65: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput @@ -55447,7 +55483,7 @@ 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections -65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) +65: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (1 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus @@ -55464,7 +55500,7 @@ 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (12 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -55472,17 +55508,17 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 65: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResnr -65: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesResnr (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -65: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesResIndex (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex -65: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 65: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 65: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype -65: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesChain 65: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMass @@ -55504,9 +55540,9 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName -65: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword @@ -55514,15 +55550,15 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (3 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (2 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) +65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets @@ -55530,13 +55566,13 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 65: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 65: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers @@ -55570,44 +55606,44 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 65: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (2 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (2 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (2 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 65: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis -65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (2 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables -65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (2 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables -65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables -65: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups -65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups -65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (2 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 -65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (2 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (2 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (32 ms total) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) +65: [----------] 70 tests from SelectionCollectionDataTest (91 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -55644,7 +55680,7 @@ 65: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -65: [----------] 17 tests from SelectionOptionTest (2 ms total) +65: [----------] 17 tests from SelectionOptionTest (1 ms total) 65: 65: [----------] 9 tests from SelectionFileOptionTest 65: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -55665,12 +55701,12 @@ 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 65: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +65: [----------] 9 tests from SelectionFileOptionTest (0 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (118 ms total) +65: [==========] 201 tests from 11 test suites ran. (191 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.13 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.20 sec test 66 Start 66: MdrunOutputTests @@ -55681,8 +55717,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (23 ms) -66: [----------] 1 test from MdrunTest (23 ms total) +66: [ OK ] MdrunTest.WritesHelp (13 ms) +66: [----------] 1 test from MdrunTest (13 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -55715,7 +55751,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 1433659126 +66: Setting the LD random seed to -38620326 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55738,9 +55774,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.090 0.045 199.6 +66: Time: 0.041 0.020 199.6 66: (ns/day) (hour/ns) -66: Performance: 3.841 6.249 +66: Performance: 8.486 2.828 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55755,7 +55791,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (50 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (24 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55786,7 +55822,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -287310921 +66: Setting the LD random seed to 1002389500 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55809,9 +55845,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.032 0.016 199.6 +66: Time: 0.024 0.012 199.4 66: (ns/day) (hour/ns) -66: Performance: 10.715 2.240 +66: Performance: 14.393 1.667 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55826,7 +55862,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (20 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (15 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55857,7 +55893,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -1073865797 +66: Setting the LD random seed to -953286665 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55880,9 +55916,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.023 0.011 199.5 +66: Time: 0.025 0.012 199.4 66: (ns/day) (hour/ns) -66: Performance: 15.137 1.586 +66: Performance: 13.884 1.729 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55898,7 +55934,7 @@ 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc 66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (15 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (87 ms total) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (55 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -55952,10 +55988,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.044 0.022 199.7 +66: Time: 0.028 0.014 199.4 66: (ns/day) (hour/ns) -66: Performance: 67.349 0.356 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (26 ms) +66: Performance: 106.311 0.226 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (17 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -56007,11 +56043,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.026 0.013 199.7 +66: Time: 0.030 0.015 199.6 66: (ns/day) (hour/ns) -66: Performance: 111.980 0.214 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (17 ms) -66: [----------] 2 tests from Argon12/OutputFiles (43 ms total) +66: Performance: 98.379 0.244 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (20 ms) +66: [----------] 2 tests from Argon12/OutputFiles (37 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -56038,7 +56074,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -25379369 +66: Setting the LD random seed to -693142346 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56061,10 +56097,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.027 0.013 199.4 +66: Time: 0.023 0.012 199.2 66: (ns/day) (hour/ns) -66: Performance: 45.354 0.529 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (18 ms) +66: Performance: 52.345 0.458 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (15 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56089,7 +56125,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -571539721 +66: Setting the LD random seed to -687865877 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56112,10 +56148,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.022 0.011 199.0 +66: Time: 0.020 0.010 199.2 66: (ns/day) (hour/ns) -66: Performance: 55.978 0.429 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (16 ms) +66: Performance: 59.823 0.401 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (14 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56140,7 +56176,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -1619528193 +66: Setting the LD random seed to -1376264769 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56163,11 +56199,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.017 0.008 198.6 +66: Time: 0.019 0.009 198.8 66: (ns/day) (hour/ns) -66: Performance: 71.384 0.336 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (14 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (49 ms total) +66: Performance: 64.961 0.369 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (13 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (43 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -56194,7 +56230,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -2251 +66: Setting the LD random seed to -13640001 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56217,10 +56253,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.023 0.011 199.3 +66: Time: 0.020 0.010 199.3 66: (ns/day) (hour/ns) -66: Performance: 22.719 1.056 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (18 ms) +66: Performance: 25.952 0.925 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (14 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -56253,7 +56289,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -152512523 +66: Setting the LD random seed to -201474065 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56276,10 +56312,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.017 0.009 199.0 +66: Time: 0.017 0.009 199.1 66: (ns/day) (hour/ns) -66: Performance: 29.730 0.807 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (15 ms) +66: Performance: 30.265 0.793 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (12 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56304,7 +56340,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 1039015343 +66: Setting the LD random seed to -49701 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56327,16 +56363,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.017 0.008 199.0 +66: Time: 0.018 0.009 199.2 66: (ns/day) (hour/ns) -66: Performance: 31.067 0.773 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (14 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (47 ms total) +66: Performance: 28.727 0.835 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (13 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (39 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (336 ms total) +66: [==========] 12 tests from 5 test suites ran. (246 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.35 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 0.26 sec test 67 Start 67: MdrunModulesTests @@ -56374,14 +56410,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1221067331 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -4195371 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56410,18 +56446,18 @@ 67: Maximum force = 7.3954834e+03 on atom 2 67: Norm of force = 2.7825089e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2120220031 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -444604941 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (3 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (6 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (3 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56452,18 +56488,18 @@ 67: Maximum force = 6.1322041e+03 on atom 2 67: Norm of force = 1.7702155e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1593765755 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1074034844 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (3 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56492,14 +56528,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 627957439 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -50332689 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56528,25 +56564,25 @@ 67: Maximum force = 6.7827656e+03 on atom 2 67: Norm of force = 1.9608866e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -72521729 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -20501890 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -1209811991 +67: Setting the LD random seed to -1124663634 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (5 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (3 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -56574,7 +56610,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -1075054849 +67: Setting the LD random seed to -268541969 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -56595,9 +56631,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.029 0.014 199.5 +67: Time: 0.021 0.011 199.3 67: (ns/day) (hour/ns) -67: Performance: 18.044 1.330 +67: Performance: 24.388 0.984 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -56617,12 +56653,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.017 0.009 199.3 +67: Time: 0.018 0.009 199.4 67: (ns/day) (hour/ns) -67: Performance: 49.490 0.485 +67: Performance: 47.484 0.505 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (30 ms) -67: [----------] 9 tests from DensityFittingTest (75 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (25 ms) +67: [----------] 9 tests from DensityFittingTest (58 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -56663,15 +56699,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 26 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.5 +67: Time: 0.000 0.000 184.6 67: (ns/day) (hour/ns) -67: Performance: 427.849 0.056 +67: Performance: 497.786 0.048 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -551682049 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -67633153 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56682,7 +56718,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (5 ms) +67: [ OK ] MimicTest.OneQuantumMol (4 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -56721,15 +56757,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 15 % of the run time was spent in pair search, +67: NOTE: 23 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 184.0 +67: Time: 0.000 0.000 184.5 67: (ns/day) (hour/ns) -67: Performance: 453.552 0.053 +67: Performance: 639.132 0.038 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1510568305 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -75497865 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56740,7 +56776,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (4 ms) +67: [ OK ] MimicTest.AllQuantumMol (3 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -56779,15 +56815,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.4 +67: Time: 0.000 0.000 184.7 67: (ns/day) (hour/ns) -67: Performance: 456.408 0.053 +67: Performance: 676.097 0.035 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -73434913 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -234881409 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56798,7 +56834,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (4 ms) +67: [ OK ] MimicTest.TwoQuantumMol (3 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -56837,15 +56873,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 14 % of the run time was spent in pair search, +67: NOTE: 20 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 188.1 +67: Time: 0.000 0.000 190.1 67: (ns/day) (hour/ns) -67: Performance: 311.597 0.077 +67: Performance: 391.348 0.061 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2144329662 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1078234625 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -56864,8 +56900,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (11 ms) -67: [----------] 4 tests from MimicTest (26 ms total) +67: [ OK ] MimicTest.BondCuts (7 ms) +67: [----------] 4 tests from MimicTest (19 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -56904,11 +56940,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 60821. +67: IMD: Listening for IMD connection on port 34917. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -889667 +67: Setting the LD random seed to -147851441 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -56931,10 +56967,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.040 0.020 199.5 +67: Time: 0.033 0.017 199.5 67: (ns/day) (hour/ns) -67: Performance: 25.845 0.929 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (87 ms) +67: Performance: 31.400 0.764 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (58 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -56968,7 +57004,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 45465. +67: IMD: Listening for IMD connection on port 34359. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -56984,7 +57020,7 @@ 67: Potential Energy = 1.1977064e+03 67: Maximum force = 1.7794877e+04 on atom 9 67: Norm of force = 7.8732901e+03 -67: Setting the LD random seed to -1099464741 +67: Setting the LD random seed to 2147417791 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -56993,13 +57029,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (65 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (153 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (39 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (97 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (325 ms total) +67: [==========] 15 tests from 3 test suites ran. (219 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.34 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.23 sec test 68 Start 68: MdrunIOTests @@ -57030,7 +57066,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1078629132 +68: Setting the LD random seed to -272633929 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57049,7 +57085,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -57077,7 +57113,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -153355274 +68: Setting the LD random seed to 1869540095 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57096,7 +57132,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorks (1 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -57130,7 +57166,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 1054859734 +68: Setting the LD random seed to -16834642 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57149,9 +57185,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (1 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to 2145246203 +68: Setting the LD random seed to -1880524871 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57170,7 +57206,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (5 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (3 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -57194,7 +57230,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to -67483649 +68: Setting the LD random seed to -2117 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57213,7 +57249,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (3 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (2 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive 68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord @@ -57244,7 +57280,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1210487185 +68: Setting the LD random seed to 1056894711 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57263,7 +57299,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (4 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (3 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -57289,7 +57325,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -839223321 +68: 2 3 2 Setting the LD random seed to -37491329 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57306,9 +57342,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -780668962 +68: Setting the LD random seed to 2144582143 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57317,8 +57353,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) -68: [----------] 9 tests from GromppTest (34 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) +68: [----------] 9 tests from GromppTest (24 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -57346,7 +57382,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -405700621 +68: Setting the LD random seed to 2144822015 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57369,9 +57405,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.6 +68: Time: 0.023 0.012 199.3 68: (ns/day) (hour/ns) -68: Performance: 14.369 1.670 +68: Performance: 22.186 1.082 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57409,10 +57445,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 197.4 +68: Time: 0.009 0.004 198.5 68: (ns/day) (hour/ns) -68: Performance: 46.217 0.519 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (32 ms) +68: Performance: 59.665 0.402 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (23 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57439,8 +57475,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 7: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to -541084428 +68: Step 9: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -1821114883 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57462,13 +57498,13 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, +68: NOTE: 11 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.4 +68: Time: 0.029 0.014 199.4 68: (ns/day) (hour/ns) -68: Performance: 629.330 0.038 +68: Performance: 602.786 0.040 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57506,10 +57542,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.0 +68: Time: 0.009 0.005 198.5 68: (ns/day) (hour/ns) -68: Performance: 40.099 0.599 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (28 ms) +68: Performance: 55.950 0.429 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (24 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57535,7 +57571,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1609529039 +68: Setting the LD random seed to -571830278 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57558,9 +57594,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.1 +68: Time: 0.016 0.008 199.0 68: (ns/day) (hour/ns) -68: Performance: 23.010 1.043 +68: Performance: 31.951 0.751 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57598,9 +57634,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 199.5 +68: Time: 0.017 0.008 199.5 68: (ns/day) (hour/ns) -68: Performance: 27.836 0.862 +68: Performance: 31.238 0.768 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 6 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57638,9 +57674,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.5 +68: Time: 0.016 0.008 199.4 68: (ns/day) (hour/ns) -68: Performance: 29.380 0.817 +68: Performance: 32.067 0.748 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 8 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57678,9 +57714,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.6 +68: Time: 0.022 0.011 199.6 68: (ns/day) (hour/ns) -68: Performance: 28.174 0.852 +68: Performance: 23.074 1.040 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 @@ -57696,14 +57732,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 24 % of the run time was spent in pair search, +68: NOTE: 32 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 168.6 +68: Time: 0.000 0.000 176.8 68: (ns/day) (hour/ns) -68: Performance: 669.848 0.036 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (55 ms) +68: Performance: 807.100 0.030 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (46 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57729,7 +57765,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -134286018 +68: Setting the LD random seed to -1677754401 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57752,9 +57788,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.2 +68: Time: 0.016 0.008 199.4 68: (ns/day) (hour/ns) -68: Performance: 30.142 0.796 +68: Performance: 32.765 0.732 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57792,10 +57828,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.3 +68: Time: 0.020 0.010 199.2 68: (ns/day) (hour/ns) -68: Performance: 47.411 0.506 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (26 ms) +68: Performance: 43.629 0.550 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (24 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57821,7 +57857,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -21534274 +68: Setting the LD random seed to -713091361 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57844,9 +57880,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.010 199.3 +68: Time: 0.016 0.008 199.2 68: (ns/day) (hour/ns) -68: Performance: 25.198 0.952 +68: Performance: 31.747 0.756 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Input file: @@ -57866,7 +57902,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (16 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (13 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57892,7 +57928,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -6291973 +68: Setting the LD random seed to -9437185 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57915,9 +57951,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.3 +68: Time: 0.018 0.009 198.9 68: (ns/day) (hour/ns) -68: Performance: 25.960 0.925 +68: Performance: 28.868 0.831 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57955,11 +57991,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.6 +68: Time: 0.017 0.009 199.3 68: (ns/day) (hour/ns) -68: Performance: 29.514 0.813 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (27 ms) -68: [----------] 6 tests from MdrunTerminationTest (186 ms total) +68: Performance: 30.160 0.796 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (24 ms) +68: [----------] 6 tests from MdrunTerminationTest (156 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -58023,13 +58059,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.5 +68: Time: 0.026 0.013 199.4 68: (ns/day) (hour/ns) -68: Performance: 105.472 0.228 +68: Performance: 112.207 0.214 68: trr version: GMX_trn_file (single precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (19 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (17 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -58091,13 +58127,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.6 +68: Time: 0.024 0.012 199.4 68: (ns/day) (hour/ns) -68: Performance: 112.985 0.212 +68: Performance: 121.124 0.198 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (18 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (38 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (16 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (34 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -58184,9 +58220,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.5 +68: Time: 0.024 0.012 199.4 68: (ns/day) (hour/ns) -68: Performance: 105.671 0.227 +68: Performance: 123.367 0.195 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58204,9 +58240,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.4 +68: Time: 0.030 0.015 199.5 68: (ns/day) (hour/ns) -68: Performance: 59.413 0.404 +68: Performance: 52.435 0.458 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58224,13 +58260,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.3 +68: Time: 0.022 0.011 199.4 68: (ns/day) (hour/ns) -68: Performance: 61.755 0.389 +68: Performance: 71.268 0.337 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (51 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (46 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -58315,9 +58351,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.6 +68: Time: 0.024 0.012 199.2 68: (ns/day) (hour/ns) -68: Performance: 99.470 0.241 +68: Performance: 124.203 0.193 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58335,9 +58371,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.5 +68: Time: 0.025 0.013 199.5 68: (ns/day) (hour/ns) -68: Performance: 59.720 0.402 +68: Performance: 61.025 0.393 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58355,13 +58391,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.6 +68: Time: 0.021 0.011 199.4 68: (ns/day) (hour/ns) -68: Performance: 57.384 0.418 +68: Performance: 72.359 0.332 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (51 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (43 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -58446,9 +58482,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.7 +68: Time: 0.031 0.016 199.6 68: (ns/day) (hour/ns) -68: Performance: 110.125 0.218 +68: Performance: 94.463 0.254 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58466,9 +58502,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.7 +68: Time: 0.024 0.012 199.2 68: (ns/day) (hour/ns) -68: Performance: 65.953 0.364 +68: Performance: 65.762 0.365 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58486,9 +58522,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.6 +68: Time: 0.023 0.011 199.2 68: (ns/day) (hour/ns) -68: Performance: 64.281 0.373 +68: Performance: 67.893 0.353 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file @@ -58577,9 +58613,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.8 +68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 110.099 0.218 +68: Performance: 121.674 0.197 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58597,9 +58633,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.7 +68: Time: 0.031 0.015 199.6 68: (ns/day) (hour/ns) -68: Performance: 63.109 0.380 +68: Performance: 50.553 0.475 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58617,13 +58653,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.7 +68: Time: 0.024 0.012 199.0 68: (ns/day) (hour/ns) -68: Performance: 48.874 0.491 +68: Performance: 64.388 0.373 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (51 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (47 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -58693,9 +58729,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.6 +68: Time: 0.025 0.013 199.5 68: (ns/day) (hour/ns) -68: Performance: 108.841 0.221 +68: Performance: 115.720 0.207 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58712,9 +58748,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 198.9 +68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 66.454 0.361 +68: Performance: 65.199 0.368 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58731,13 +58767,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.701 0.350 200.0 +68: Time: 0.025 0.012 199.4 68: (ns/day) (hour/ns) -68: Performance: 2.220 10.812 +68: Performance: 62.216 0.386 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (385 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (46 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -58809,9 +58845,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.6 +68: Time: 0.025 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 105.441 0.228 +68: Performance: 119.073 0.202 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -58830,9 +58866,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.6 +68: Time: 0.033 0.016 199.5 68: (ns/day) (hour/ns) -68: Performance: 46.072 0.521 +68: Performance: 47.296 0.507 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -58851,13 +58887,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.7 +68: Time: 0.026 0.013 199.5 68: (ns/day) (hour/ns) -68: Performance: 39.056 0.615 +68: Performance: 60.165 0.399 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (61 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (51 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -58931,9 +58967,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.7 +68: Time: 0.035 0.017 199.6 68: (ns/day) (hour/ns) -68: Performance: 99.326 0.242 +68: Performance: 84.775 0.283 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58950,9 +58986,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.017 199.6 +68: Time: 0.034 0.017 199.6 68: (ns/day) (hour/ns) -68: Performance: 46.686 0.514 +68: Performance: 45.331 0.529 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58969,13 +59005,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.019 199.7 +68: Time: 0.038 0.019 199.6 68: (ns/day) (hour/ns) -68: Performance: 41.881 0.573 +68: Performance: 40.519 0.592 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (60 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (62 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -59051,9 +59087,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.6 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 92.274 0.260 +68: Performance: 86.519 0.277 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -59072,9 +59108,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.261 0.131 199.9 +68: Time: 0.034 0.017 199.6 68: (ns/day) (hour/ns) -68: Performance: 5.947 4.036 +68: Performance: 45.334 0.529 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -59093,13 +59129,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.578 0.289 200.0 +68: Time: 0.061 0.031 199.8 68: (ns/day) (hour/ns) -68: Performance: 2.689 8.924 +68: Performance: 25.373 0.946 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (447 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (74 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -59204,9 +59240,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.5 +68: Time: 0.027 0.013 199.3 68: (ns/day) (hour/ns) -68: Performance: 113.685 0.211 +68: Performance: 110.443 0.217 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59224,9 +59260,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.8 +68: Time: 0.029 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 70.636 0.340 +68: Performance: 53.230 0.451 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59244,13 +59280,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.3 +68: Time: 0.045 0.023 199.6 68: (ns/day) (hour/ns) -68: Performance: 58.999 0.407 +68: Performance: 34.143 0.703 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (47 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (59 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -59355,9 +59391,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.5 +68: Time: 0.035 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 113.845 0.211 +68: Performance: 84.672 0.283 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59375,9 +59411,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.5 +68: Time: 0.035 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 61.855 0.388 +68: Performance: 44.319 0.542 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59395,13 +59431,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.4 +68: Time: 0.043 0.022 199.7 68: (ns/day) (hour/ns) -68: Performance: 56.875 0.422 +68: Performance: 35.845 0.670 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (49 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (66 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -59506,9 +59542,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.6 +68: Time: 0.055 0.028 199.7 68: (ns/day) (hour/ns) -68: Performance: 118.949 0.202 +68: Performance: 53.333 0.450 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59526,9 +59562,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.7 +68: Time: 0.033 0.016 199.6 68: (ns/day) (hour/ns) -68: Performance: 68.734 0.349 +68: Performance: 47.736 0.503 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59546,13 +59582,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.5 +68: Time: 0.045 0.023 199.6 68: (ns/day) (hour/ns) -68: Performance: 68.158 0.352 +68: Performance: 34.396 0.698 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (45 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (77 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -59657,9 +59693,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.7 +68: Time: 0.035 0.017 199.6 68: (ns/day) (hour/ns) -68: Performance: 127.776 0.188 +68: Performance: 84.833 0.283 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59677,9 +59713,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.7 +68: Time: 0.033 0.016 199.6 68: (ns/day) (hour/ns) -68: Performance: 67.062 0.358 +68: Performance: 47.146 0.509 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59697,13 +59733,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.019 199.7 +68: Time: 0.049 0.025 199.6 68: (ns/day) (hour/ns) -68: Performance: 41.883 0.573 +68: Performance: 31.536 0.761 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (51 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (68 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -59791,9 +59827,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.2 +68: Time: 0.034 0.017 199.6 68: (ns/day) (hour/ns) -68: Performance: 101.307 0.237 +68: Performance: 86.961 0.276 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -59810,9 +59846,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.5 +68: Time: 0.032 0.016 199.6 68: (ns/day) (hour/ns) -68: Performance: 48.588 0.494 +68: Performance: 48.267 0.497 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -59829,9 +59865,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.6 +68: Time: 0.047 0.024 199.7 68: (ns/day) (hour/ns) -68: Performance: 34.381 0.698 +68: Performance: 32.757 0.733 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file @@ -59925,9 +59961,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.015 199.6 +68: Time: 0.034 0.017 199.6 68: (ns/day) (hour/ns) -68: Performance: 95.100 0.252 +68: Performance: 87.182 0.275 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -59946,9 +59982,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.4 +68: Time: 0.032 0.016 199.6 68: (ns/day) (hour/ns) -68: Performance: 49.827 0.482 +68: Performance: 48.803 0.492 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -59967,13 +60003,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.7 +68: Time: 0.046 0.023 199.7 68: (ns/day) (hour/ns) -68: Performance: 36.822 0.652 +68: Performance: 33.951 0.707 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (66 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (65 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -60065,9 +60101,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.044 0.022 199.7 +68: Time: 0.035 0.018 199.6 68: (ns/day) (hour/ns) -68: Performance: 66.111 0.363 +68: Performance: 83.641 0.287 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -60084,9 +60120,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.6 +68: Time: 0.033 0.017 199.6 68: (ns/day) (hour/ns) -68: Performance: 30.109 0.797 +68: Performance: 46.698 0.514 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -60103,13 +60139,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.5 +68: Time: 0.046 0.023 199.7 68: (ns/day) (hour/ns) -68: Performance: 58.324 0.411 +68: Performance: 33.699 0.712 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (73 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (65 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -60203,9 +60239,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.048 0.024 199.7 +68: Time: 0.034 0.017 199.6 68: (ns/day) (hour/ns) -68: Performance: 60.884 0.394 +68: Performance: 87.020 0.276 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -60224,9 +60260,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.3 +68: Time: 0.034 0.017 199.6 68: (ns/day) (hour/ns) -68: Performance: 53.756 0.446 +68: Performance: 45.833 0.524 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -60245,13 +60281,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.3 +68: Time: 0.045 0.023 199.7 68: (ns/day) (hour/ns) -68: Performance: 53.387 0.450 +68: Performance: 34.156 0.703 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (66 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (65 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -60402,9 +60438,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.1 +68: Time: 0.029 0.014 199.3 68: (ns/day) (hour/ns) -68: Performance: 73.668 0.326 +68: Performance: 102.003 0.235 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60424,9 +60460,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.1 +68: Time: 0.026 0.013 199.3 68: (ns/day) (hour/ns) -68: Performance: 49.649 0.483 +68: Performance: 58.787 0.408 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60446,13 +60482,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.3 +68: Time: 0.039 0.020 199.6 68: (ns/day) (hour/ns) -68: Performance: 42.492 0.565 +68: Performance: 39.589 0.606 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (82 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (66 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -60603,9 +60639,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.017 199.3 +68: Time: 0.029 0.015 199.3 68: (ns/day) (hour/ns) -68: Performance: 84.453 0.284 +68: Performance: 100.504 0.239 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60625,9 +60661,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.1 +68: Time: 0.026 0.013 199.3 68: (ns/day) (hour/ns) -68: Performance: 52.722 0.455 +68: Performance: 59.648 0.402 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60647,13 +60683,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.2 +68: Time: 0.040 0.020 199.5 68: (ns/day) (hour/ns) -68: Performance: 51.478 0.466 +68: Performance: 38.952 0.616 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (85 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (66 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -60804,9 +60840,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.5 +68: Time: 0.029 0.014 199.3 68: (ns/day) (hour/ns) -68: Performance: 81.120 0.296 +68: Performance: 101.772 0.236 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60826,9 +60862,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.4 +68: Time: 0.029 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 59.727 0.402 +68: Performance: 52.753 0.455 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60848,13 +60884,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.2 +68: Time: 0.035 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 60.221 0.399 +68: Performance: 44.792 0.536 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (72 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (65 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -61005,9 +61041,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.017 199.5 +68: Time: 0.031 0.016 199.4 68: (ns/day) (hour/ns) -68: Performance: 84.146 0.285 +68: Performance: 93.344 0.257 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61027,9 +61063,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.016 199.5 +68: Time: 0.028 0.014 199.3 68: (ns/day) (hour/ns) -68: Performance: 47.179 0.509 +68: Performance: 55.464 0.433 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61049,13 +61085,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.3 +68: Time: 0.036 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 63.842 0.376 +68: Performance: 43.516 0.552 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (70 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (66 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -61189,9 +61225,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.4 +68: Time: 0.035 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 106.256 0.226 +68: Performance: 82.963 0.289 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61210,9 +61246,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.3 +68: Time: 0.025 0.013 199.4 68: (ns/day) (hour/ns) -68: Performance: 59.056 0.406 +68: Performance: 61.771 0.389 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61231,13 +61267,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.3 +68: Time: 0.025 0.013 199.4 68: (ns/day) (hour/ns) -68: Performance: 57.278 0.419 +68: Performance: 61.204 0.392 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (85 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (78 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -61373,9 +61409,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.5 +68: Time: 0.027 0.014 199.4 68: (ns/day) (hour/ns) -68: Performance: 96.356 0.249 +68: Performance: 108.708 0.221 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -61396,9 +61432,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.3 +68: Time: 0.028 0.014 199.5 68: (ns/day) (hour/ns) -68: Performance: 55.146 0.435 +68: Performance: 55.517 0.432 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -61419,13 +61455,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.4 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 57.219 0.419 +68: Performance: 46.283 0.519 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (156 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (129 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -61563,9 +61599,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.017 199.5 +68: Time: 0.032 0.016 199.5 68: (ns/day) (hour/ns) -68: Performance: 88.349 0.272 +68: Performance: 91.640 0.262 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61584,9 +61620,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 199.6 +68: Time: 0.032 0.016 199.6 68: (ns/day) (hour/ns) -68: Performance: 44.245 0.542 +68: Performance: 49.120 0.489 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61605,13 +61641,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.5 +68: Time: 0.027 0.014 199.4 68: (ns/day) (hour/ns) -68: Performance: 49.360 0.486 +68: Performance: 57.530 0.417 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (90 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (75 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -61751,9 +61787,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.019 199.4 +68: Time: 0.042 0.021 199.6 68: (ns/day) (hour/ns) -68: Performance: 75.362 0.318 +68: Performance: 70.549 0.340 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -61774,9 +61810,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.019 199.6 +68: Time: 0.043 0.022 199.6 68: (ns/day) (hour/ns) -68: Performance: 41.724 0.575 +68: Performance: 36.078 0.665 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -61797,14 +61833,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.6 +68: Time: 0.066 0.033 199.7 68: (ns/day) (hour/ns) -68: Performance: 38.737 0.620 +68: Performance: 23.544 1.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (117 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2386 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (119 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1621 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61923,9 +61959,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.7 +68: Time: 0.166 0.083 199.9 68: (ns/day) (hour/ns) -68: Performance: 44.640 0.538 +68: Performance: 17.723 1.354 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61943,9 +61979,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.053 0.026 199.3 +68: Time: 0.075 0.038 199.6 68: (ns/day) (hour/ns) -68: Performance: 29.514 0.813 +68: Performance: 20.734 1.158 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61963,13 +61999,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.023 199.6 +68: Time: 0.046 0.023 199.5 68: (ns/day) (hour/ns) -68: Performance: 33.333 0.720 +68: Performance: 33.583 0.715 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (104 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (161 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62086,9 +62122,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.067 0.034 199.5 +68: Time: 0.055 0.028 199.6 68: (ns/day) (hour/ns) -68: Performance: 43.418 0.553 +68: Performance: 53.360 0.450 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62106,9 +62142,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 198.9 +68: Time: 0.048 0.024 199.4 68: (ns/day) (hour/ns) -68: Performance: 43.843 0.547 +68: Performance: 32.186 0.746 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62126,13 +62162,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 199.1 +68: Time: 0.101 0.050 199.8 68: (ns/day) (hour/ns) -68: Performance: 43.761 0.548 +68: Performance: 15.402 1.558 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (91 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (120 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -62249,9 +62285,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.024 199.7 +68: Time: 0.122 0.061 199.9 68: (ns/day) (hour/ns) -68: Performance: 62.116 0.386 +68: Performance: 24.053 0.998 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62269,9 +62305,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.024 199.7 +68: Time: 0.073 0.037 199.7 68: (ns/day) (hour/ns) -68: Performance: 31.808 0.755 +68: Performance: 21.246 1.130 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62289,13 +62325,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.022 199.5 +68: Time: 0.062 0.031 199.5 68: (ns/day) (hour/ns) -68: Performance: 34.667 0.692 +68: Performance: 24.838 0.966 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (95 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (147 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62412,9 +62448,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.025 199.8 +68: Time: 0.073 0.036 199.8 68: (ns/day) (hour/ns) -68: Performance: 59.493 0.403 +68: Performance: 40.250 0.596 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62432,9 +62468,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.8 +68: Time: 0.059 0.030 199.7 68: (ns/day) (hour/ns) -68: Performance: 30.009 0.800 +68: Performance: 26.354 0.911 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62452,13 +62488,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.5 +68: Time: 0.094 0.047 199.6 68: (ns/day) (hour/ns) -68: Performance: 38.561 0.622 +68: Performance: 16.590 1.447 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (98 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (131 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62558,9 +62594,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 199.5 +68: Time: 0.092 0.046 199.7 68: (ns/day) (hour/ns) -68: Performance: 76.903 0.312 +68: Performance: 31.845 0.754 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62577,9 +62613,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.017 198.9 +68: Time: 0.042 0.021 199.3 68: (ns/day) (hour/ns) -68: Performance: 44.518 0.539 +68: Performance: 36.602 0.656 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62598,11 +62634,11 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.033 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 46.815 0.513 +68: Performance: 46.708 0.514 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (90 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (115 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62704,9 +62740,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.057 0.029 199.6 +68: Time: 0.039 0.020 199.5 68: (ns/day) (hour/ns) -68: Performance: 51.442 0.467 +68: Performance: 74.834 0.321 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -62725,9 +62761,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.021 199.2 +68: Time: 0.035 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 36.357 0.660 +68: Performance: 44.663 0.537 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -62746,13 +62782,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.051 0.025 199.6 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 30.730 0.781 +68: Performance: 46.078 0.521 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (196 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (147 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -62856,9 +62892,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.019 199.2 +68: Time: 0.035 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 78.322 0.306 +68: Performance: 82.924 0.289 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62875,9 +62911,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.0 +68: Time: 0.034 0.017 199.3 68: (ns/day) (hour/ns) -68: Performance: 43.283 0.554 +68: Performance: 45.737 0.525 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62894,13 +62930,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.016 199.4 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 47.138 0.509 +68: Performance: 46.241 0.519 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (86 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (76 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63006,9 +63042,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 199.2 +68: Time: 0.035 0.018 199.2 68: (ns/day) (hour/ns) -68: Performance: 76.121 0.315 +68: Performance: 83.872 0.286 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 @@ -63027,9 +63063,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 198.9 +68: Time: 0.034 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 45.618 0.526 +68: Performance: 45.804 0.524 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -63048,14 +63084,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.4 +68: Time: 0.037 0.018 199.6 68: (ns/day) (hour/ns) -68: Performance: 45.555 0.527 +68: Performance: 42.050 0.571 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (94 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (857 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (83 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (985 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63131,9 +63167,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.2 +68: Time: 0.026 0.013 199.4 68: (ns/day) (hour/ns) -68: Performance: 100.334 0.239 +68: Performance: 114.153 0.210 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63150,9 +63186,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.5 +68: Time: 0.024 0.012 199.4 68: (ns/day) (hour/ns) -68: Performance: 51.050 0.470 +68: Performance: 64.865 0.370 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63169,13 +63205,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.5 +68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 59.626 0.403 +68: Performance: 64.580 0.372 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (55 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (45 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -63251,9 +63287,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.4 +68: Time: 0.025 0.013 199.4 68: (ns/day) (hour/ns) -68: Performance: 120.251 0.200 +68: Performance: 116.539 0.206 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63272,9 +63308,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.3 +68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 70.043 0.343 +68: Performance: 63.583 0.377 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63293,13 +63329,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.0 +68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 66.912 0.359 +68: Performance: 64.868 0.370 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (48 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (44 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -63383,9 +63419,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.4 +68: Time: 0.024 0.012 199.6 68: (ns/day) (hour/ns) -68: Performance: 118.566 0.202 +68: Performance: 124.434 0.193 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63402,9 +63438,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.4 +68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 72.444 0.331 +68: Performance: 65.946 0.364 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63421,13 +63457,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.5 +68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 69.953 0.343 +68: Performance: 64.061 0.375 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (47 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (43 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -63513,9 +63549,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.4 +68: Time: 0.024 0.012 199.4 68: (ns/day) (hour/ns) -68: Performance: 108.532 0.221 +68: Performance: 121.396 0.198 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63534,9 +63570,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.4 +68: Time: 0.024 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 65.392 0.367 +68: Performance: 64.788 0.370 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63555,13 +63591,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.4 +68: Time: 0.025 0.013 199.3 68: (ns/day) (hour/ns) -68: Performance: 66.523 0.361 +68: Performance: 61.823 0.388 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (50 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (44 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -63635,9 +63671,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.7 +68: Time: 0.035 0.018 199.7 68: (ns/day) (hour/ns) -68: Performance: 99.286 0.242 +68: Performance: 83.813 0.286 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63654,9 +63690,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.453 0.227 199.9 +68: Time: 0.047 0.023 199.8 68: (ns/day) (hour/ns) -68: Performance: 3.430 6.997 +68: Performance: 33.187 0.723 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63673,13 +63709,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.017 199.4 +68: Time: 0.049 0.024 199.4 68: (ns/day) (hour/ns) -68: Performance: 44.720 0.537 +68: Performance: 31.774 0.755 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (272 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (74 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -63755,9 +63791,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.3 +68: Time: 0.047 0.024 199.7 68: (ns/day) (hour/ns) -68: Performance: 92.023 0.261 +68: Performance: 62.370 0.385 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63776,9 +63812,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.016 199.7 +68: Time: 0.044 0.022 199.6 68: (ns/day) (hour/ns) -68: Performance: 47.737 0.503 +68: Performance: 35.595 0.674 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63797,13 +63833,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.5 +68: Time: 0.056 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 53.243 0.451 +68: Performance: 27.506 0.873 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (59 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (84 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -63877,9 +63913,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.7 +68: Time: 0.047 0.024 199.6 68: (ns/day) (hour/ns) -68: Performance: 98.796 0.243 +68: Performance: 61.731 0.389 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63896,9 +63932,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 199.7 +68: Time: 0.054 0.027 199.7 68: (ns/day) (hour/ns) -68: Performance: 44.357 0.541 +68: Performance: 28.979 0.828 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63915,13 +63951,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.5 +68: Time: 0.049 0.025 199.5 68: (ns/day) (hour/ns) -68: Performance: 51.041 0.470 +68: Performance: 31.399 0.764 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (59 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (85 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63997,9 +64033,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.6 +68: Time: 0.047 0.024 199.5 68: (ns/day) (hour/ns) -68: Performance: 92.698 0.259 +68: Performance: 61.785 0.388 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -64018,9 +64054,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.6 +68: Time: 0.046 0.023 199.6 68: (ns/day) (hour/ns) -68: Performance: 53.212 0.451 +68: Performance: 34.101 0.704 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -64039,14 +64075,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.5 +68: Time: 0.056 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 52.550 0.457 +68: Performance: 27.460 0.874 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (58 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (651 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (84 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (506 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64133,9 +64169,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.0 +68: Time: 0.031 0.015 199.5 68: (ns/day) (hour/ns) -68: Performance: 110.332 0.218 +68: Performance: 95.519 0.251 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64153,9 +64189,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.1 +68: Time: 0.070 0.035 199.8 68: (ns/day) (hour/ns) -68: Performance: 61.129 0.393 +68: Performance: 22.037 1.089 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64173,13 +64209,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.3 +68: Time: 0.027 0.014 199.1 68: (ns/day) (hour/ns) -68: Performance: 64.487 0.372 +68: Performance: 57.426 0.418 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (51 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (72 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64264,9 +64300,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.5 +68: Time: 0.034 0.017 199.3 68: (ns/day) (hour/ns) -68: Performance: 90.923 0.264 +68: Performance: 85.319 0.281 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64284,9 +64320,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.017 199.5 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 46.896 0.512 +68: Performance: 46.161 0.520 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64304,14 +64340,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.016 199.2 +68: Time: 0.034 0.017 198.6 68: (ns/day) (hour/ns) -68: Performance: 47.450 0.506 +68: Performance: 45.344 0.529 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (60 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (112 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (59 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (132 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64387,9 +64423,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.013 199.4 +68: Time: 0.026 0.013 199.4 68: (ns/day) (hour/ns) -68: Performance: 116.093 0.207 +68: Performance: 110.932 0.216 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64406,9 +64442,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.4 +68: Time: 0.026 0.013 199.3 68: (ns/day) (hour/ns) -68: Performance: 67.958 0.353 +68: Performance: 59.094 0.406 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64425,13 +64461,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.4 +68: Time: 0.038 0.019 199.5 68: (ns/day) (hour/ns) -68: Performance: 71.546 0.335 +68: Performance: 40.315 0.595 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (45 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (55 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64505,9 +64541,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.028 199.7 +68: Time: 0.039 0.019 199.6 68: (ns/day) (hour/ns) -68: Performance: 53.122 0.452 +68: Performance: 75.940 0.316 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64524,9 +64560,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.5 +68: Time: 0.029 0.014 199.6 68: (ns/day) (hour/ns) -68: Performance: 63.781 0.376 +68: Performance: 54.126 0.443 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64543,13 +64579,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.5 +68: Time: 0.046 0.023 199.6 68: (ns/day) (hour/ns) -68: Performance: 68.585 0.350 +68: Performance: 33.961 0.707 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (63 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (65 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -64633,9 +64669,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.4 +68: Time: 0.036 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 126.382 0.190 +68: Performance: 81.777 0.293 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64652,9 +64688,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.5 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 59.432 0.404 +68: Performance: 45.889 0.523 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64671,13 +64707,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.016 199.6 +68: Time: 0.044 0.022 199.6 68: (ns/day) (hour/ns) -68: Performance: 47.149 0.509 +68: Performance: 35.271 0.680 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (52 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (66 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -64761,9 +64797,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.6 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 94.646 0.254 +68: Performance: 87.231 0.275 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64780,9 +64816,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.6 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 45.745 0.525 +68: Performance: 46.226 0.519 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64799,9 +64835,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.044 0.022 199.7 +68: Time: 0.045 0.023 199.6 68: (ns/day) (hour/ns) -68: Performance: 35.056 0.685 +68: Performance: 34.388 0.698 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file @@ -64879,9 +64915,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.8 +68: Time: 0.048 0.024 199.7 68: (ns/day) (hour/ns) -68: Performance: 64.933 0.370 +68: Performance: 60.983 0.394 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64898,9 +64934,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.051 0.026 199.6 +68: Time: 0.045 0.023 199.7 68: (ns/day) (hour/ns) -68: Performance: 30.485 0.787 +68: Performance: 34.130 0.703 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64917,13 +64953,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.025 199.2 +68: Time: 0.056 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 31.384 0.765 +68: Performance: 27.687 0.867 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (84 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (83 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -64997,9 +65033,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.022 199.7 +68: Time: 0.048 0.024 199.7 68: (ns/day) (hour/ns) -68: Performance: 67.598 0.355 +68: Performance: 61.557 0.390 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65016,9 +65052,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.021 199.7 +68: Time: 0.045 0.023 199.6 68: (ns/day) (hour/ns) -68: Performance: 36.427 0.659 +68: Performance: 34.141 0.703 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65035,9 +65071,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.027 199.5 +68: Time: 0.055 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 28.300 0.848 +68: Performance: 27.968 0.858 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file @@ -65117,9 +65153,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.036 0.018 199.4 +68: Time: 0.048 0.024 199.7 68: (ns/day) (hour/ns) -68: Performance: 80.576 0.298 +68: Performance: 60.610 0.396 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65136,9 +65172,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.5 +68: Time: 0.044 0.022 199.7 68: (ns/day) (hour/ns) -68: Performance: 33.900 0.708 +68: Performance: 35.545 0.675 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65155,14 +65191,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.027 199.5 +68: Time: 0.059 0.030 199.7 68: (ns/day) (hour/ns) -68: Performance: 28.290 0.848 +68: Performance: 26.330 0.912 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (83 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (480 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (84 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (504 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65246,9 +65282,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.5 +68: Time: 0.035 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 69.899 0.343 +68: Performance: 83.603 0.287 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65265,9 +65301,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 199.4 +68: Time: 0.039 0.020 199.5 68: (ns/day) (hour/ns) -68: Performance: 43.856 0.547 +68: Performance: 39.616 0.606 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65284,14 +65320,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.4 +68: Time: 0.053 0.027 199.4 68: (ns/day) (hour/ns) -68: Performance: 45.133 0.532 +68: Performance: 29.255 0.820 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (67 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (67 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (72 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (72 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65396,9 +65432,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.024 199.3 +68: Time: 0.042 0.021 199.5 68: (ns/day) (hour/ns) -68: Performance: 62.194 0.386 +68: Performance: 69.247 0.347 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65416,9 +65452,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.041 0.020 199.5 +68: Time: 0.051 0.025 199.6 68: (ns/day) (hour/ns) -68: Performance: 38.288 0.627 +68: Performance: 30.566 0.785 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65436,13 +65472,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.041 0.020 199.5 +68: Time: 0.067 0.034 199.7 68: (ns/day) (hour/ns) -68: Performance: 37.968 0.632 +68: Performance: 23.034 1.042 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (78 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (91 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -65545,9 +65581,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 199.6 +68: Time: 0.057 0.028 199.7 68: (ns/day) (hour/ns) -68: Performance: 69.788 0.344 +68: Performance: 51.573 0.465 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65565,9 +65601,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.6 +68: Time: 0.056 0.028 199.7 68: (ns/day) (hour/ns) -68: Performance: 39.221 0.612 +68: Performance: 27.629 0.869 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65585,18 +65621,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.068 0.034 199.7 +68: Time: 0.070 0.035 199.6 68: (ns/day) (hour/ns) -68: Performance: 22.856 1.050 +68: Performance: 22.115 1.085 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (90 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (168 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (101 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (192 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -307255637 +68: Setting the AWH bias MC random seed to 872087551 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65627,7 +65663,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -59256853 +68: Setting the AWH bias MC random seed to -1611403813 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65712,9 +65748,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.054 0.027 199.3 +68: Time: 0.048 0.024 199.3 68: (ns/day) (hour/ns) -68: Performance: 54.517 0.440 +68: Performance: 61.318 0.391 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65731,9 +65767,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.050 0.025 199.4 +68: Time: 0.046 0.023 199.3 68: (ns/day) (hour/ns) -68: Performance: 30.739 0.781 +68: Performance: 33.513 0.716 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65750,15 +65786,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.024 199.3 +68: Time: 0.075 0.038 199.5 68: (ns/day) (hour/ns) -68: Performance: 32.941 0.729 +68: Performance: 20.552 1.168 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (114 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (109 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -593924 +68: Setting the AWH bias MC random seed to 1833893620 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65789,7 +65825,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 1006460911 +68: Setting the AWH bias MC random seed to -335554697 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65874,9 +65910,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.056 0.028 199.4 +68: Time: 0.053 0.027 199.4 68: (ns/day) (hour/ns) -68: Performance: 52.160 0.460 +68: Performance: 55.128 0.435 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65893,9 +65929,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.048 0.024 199.3 +68: Time: 0.051 0.026 199.4 68: (ns/day) (hour/ns) -68: Performance: 32.602 0.736 +68: Performance: 30.227 0.794 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65912,14 +65948,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.063 0.032 199.3 +68: Time: 0.080 0.040 199.6 68: (ns/day) (hour/ns) -68: Performance: 24.429 0.982 +68: Performance: 19.496 1.231 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (123 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (237 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (119 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (229 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -66017,9 +66053,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.060 0.030 199.8 +68: Time: 0.046 0.023 199.6 68: (ns/day) (hour/ns) -68: Performance: 48.572 0.494 +68: Performance: 64.320 0.373 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -66036,9 +66072,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.022 199.5 +68: Time: 0.042 0.021 199.7 68: (ns/day) (hour/ns) -68: Performance: 34.669 0.692 +68: Performance: 37.147 0.646 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -66055,14 +66091,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.044 0.022 199.4 +68: Time: 0.043 0.022 199.1 68: (ns/day) (hour/ns) -68: Performance: 35.551 0.675 +68: Performance: 35.771 0.671 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (116 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (116 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (92 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (93 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -66094,7 +66130,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 532643322 +68: Setting the LD random seed to -536903927 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66121,11 +66157,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 199.1 +68: Time: 0.019 0.010 199.2 68: (ns/day) (hour/ns) -68: Performance: 18.419 1.303 +68: Performance: 17.992 1.334 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (15 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (13 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -66155,7 +66191,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 1875897893 +68: Setting the LD random seed to -1082181761 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66182,11 +66218,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.6 +68: Time: 0.017 0.009 199.3 68: (ns/day) (hour/ns) -68: Performance: 15.864 1.513 +68: Performance: 19.922 1.205 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (16 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (11 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -66222,7 +66258,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 1609923375 +68: Setting the LD random seed to -1212156068 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66249,17 +66285,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.9 +68: Time: 0.017 0.009 198.9 68: (ns/day) (hour/ns) -68: Performance: 17.739 1.353 +68: Performance: 19.661 1.221 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (15 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (47 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (12 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (37 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (5722 ms total) +68: [==========] 76 tests from 13 test suites ran. (4772 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 5.74 sec +68/92 Test #68: MdrunIOTests .............................. Passed 4.78 sec test 69 Start 69: MdrunTestsOneRank @@ -66311,7 +66347,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1232613426 +69: Setting the LD random seed to -4194817 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66355,10 +66391,13 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 34 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.618 0.809 200.0 +69: Time: 0.180 0.090 199.9 69: (ns/day) (hour/ns) -69: Performance: 1.602 14.980 +69: Performance: 14.386 1.668 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -66384,12 +66423,15 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 22 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.365 0.683 200.0 +69: Time: 0.122 0.061 199.8 69: (ns/day) (hour/ns) -69: Performance: 1.898 12.643 -69: [ OK ] CompelTest.SwapCanRun (1823 ms) -69: [----------] 1 test from CompelTest (1826 ms total) +69: Performance: 21.275 1.128 +69: [ OK ] CompelTest.SwapCanRun (392 ms) +69: [----------] 1 test from CompelTest (392 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -66432,14 +66474,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.4 +69: Time: 0.000 0.000 185.3 69: (ns/day) (hour/ns) -69: Performance: 388.411 0.062 -69: Setting the LD random seed to -942227987 +69: Performance: 466.394 0.051 +69: Setting the LD random seed to -273295428 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66448,7 +66490,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -66489,11 +66531,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: +69: NOTE: 16 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 188.6 +69: Time: 0.000 0.000 183.4 69: (ns/day) (hour/ns) -69: Performance: 260.336 0.092 -69: Setting the LD random seed to -170000419 +69: Performance: 858.739 0.028 +69: Setting the LD random seed to -7143689 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66502,7 +66547,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (3 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -66543,11 +66588,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: +69: NOTE: 14 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 188.1 +69: Time: 0.000 0.000 183.7 69: (ns/day) (hour/ns) -69: Performance: 286.926 0.084 -69: Setting the LD random seed to -675289353 +69: Performance: 892.581 0.027 +69: Setting the LD random seed to -410625 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66556,7 +66604,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (7 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (2 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -66597,11 +66645,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: +69: NOTE: 12 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 187.9 +69: Time: 0.000 0.000 185.5 69: (ns/day) (hour/ns) -69: Performance: 285.570 0.084 -69: Setting the LD random seed to 966493692 +69: Performance: 727.686 0.033 +69: Setting the LD random seed to -1843 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66610,7 +66661,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (2 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -66651,11 +66702,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: +69: NOTE: 14 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 187.4 +69: Time: 0.000 0.000 183.7 69: (ns/day) (hour/ns) -69: Performance: 301.237 0.080 -69: Setting the LD random seed to -1099346451 +69: Performance: 892.581 0.027 +69: Setting the LD random seed to -346554371 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66664,7 +66718,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (2 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66705,11 +66759,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: +69: NOTE: 14 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 187.6 +69: Time: 0.000 0.000 183.8 69: (ns/day) (hour/ns) -69: Performance: 299.000 0.080 -69: Setting the LD random seed to -144246786 +69: Performance: 919.766 0.026 +69: Setting the LD random seed to -11016711 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66718,8 +66775,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) -69: [----------] 6 tests from BondedInteractionsTest (37 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (2 ms) +69: [----------] 6 tests from BondedInteractionsTest (17 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -66755,26 +66812,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 159.9 +69: Time: 0.000 0.000 160.1 69: (ns/day) (hour/ns) -69: Performance: 1015.092 0.024 +69: Performance: 1927.595 0.012 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1342251553 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1894743999 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -1073899869 +69: Setting gen_seed to 2038013173 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (8 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -66803,7 +66860,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -1228951633 +69: Setting the LD random seed to 1442314157 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66824,12 +66881,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.343 0.671 200.0 +69: Time: 0.051 0.025 199.7 69: (ns/day) (hour/ns) -69: Performance: 5.404 4.441 +69: Performance: 142.496 0.168 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (847 ms) -69: [----------] 2 tests from BoxDeformationTest (855 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (212 ms) +69: [----------] 2 tests from BoxDeformationTest (215 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -66879,7 +66936,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -26759269 +69: Setting the LD random seed to 2135260767 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66918,13 +66975,16 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 14 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.585 0.793 200.0 +69: Time: 0.167 0.084 199.9 69: (ns/day) (hour/ns) -69: Performance: 2.398 10.010 +69: Performance: 22.756 1.055 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1011 ms) -69: [----------] 1 test from PositionRestraintCommTest (1011 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (309 ms) +69: [----------] 1 test from PositionRestraintCommTest (309 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -66963,7 +67023,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1678771208 +69: Setting the LD random seed to -571613697 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -66986,9 +67046,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.225 0.613 200.0 +69: Time: 0.029 0.015 199.3 69: (ns/day) (hour/ns) -69: Performance: 0.705 34.033 +69: Performance: 29.635 0.810 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67024,7 +67084,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 2013175643 +69: Setting the LD random seed to -1220204685 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67047,9 +67107,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.788 0.894 200.0 +69: Time: 0.026 0.013 199.3 69: (ns/day) (hour/ns) -69: Performance: 0.483 49.660 +69: Performance: 33.560 0.715 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -67057,7 +67117,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (2122 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (391 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -67094,7 +67154,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1285013333 +69: Setting the LD random seed to -1078149124 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67117,9 +67177,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 2.172 1.086 200.0 +69: Time: 0.025 0.013 199.4 69: (ns/day) (hour/ns) -69: Performance: 0.398 60.350 +69: Performance: 33.913 0.708 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67157,7 +67217,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -537395233 +69: Setting the LD random seed to -1638408345 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67180,17 +67240,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.862 0.431 200.0 +69: Time: 0.026 0.013 199.4 69: (ns/day) (hour/ns) -69: Performance: 1.002 23.940 +69: Performance: 33.698 0.712 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (1656 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (3778 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (42 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (434 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -67222,7 +67282,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1061125661 +69: Setting the LD random seed to -273024015 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67239,9 +67299,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.824 0.912 200.0 +69: Time: 0.040 0.020 199.6 69: (ns/day) (hour/ns) -69: Performance: 0.474 50.659 +69: Performance: 21.819 1.100 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67272,7 +67332,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -145295873 +69: Setting the LD random seed to -402784418 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67289,17 +67349,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.775 0.388 200.0 +69: Time: 0.037 0.019 199.4 69: (ns/day) (hour/ns) -69: Performance: 1.114 21.545 +69: Performance: 23.311 1.030 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (1434 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (1434 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (48 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (48 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -67379,12 +67439,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.042 0.021 199.4 +69: Time: 0.024 0.012 199.2 69: (ns/day) (hour/ns) -69: Performance: 36.586 0.656 +69: Performance: 63.776 0.376 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (32 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -67461,12 +67521,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.070 0.035 199.7 +69: Time: 0.026 0.013 199.4 69: (ns/day) (hour/ns) -69: Performance: 22.199 1.081 +69: Performance: 60.253 0.398 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (44 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -67544,12 +67604,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.103 0.052 199.7 +69: Time: 0.025 0.013 199.4 69: (ns/day) (hour/ns) -69: Performance: 15.030 1.597 +69: Performance: 60.974 0.394 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (61 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -67627,12 +67687,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.082 0.041 199.8 +69: Time: 0.026 0.013 199.4 69: (ns/day) (hour/ns) -69: Performance: 18.867 1.272 +69: Performance: 60.760 0.395 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (50 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -67709,12 +67769,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.055 0.028 199.5 +69: Time: 0.025 0.013 199.4 69: (ns/day) (hour/ns) -69: Performance: 28.243 0.850 +69: Performance: 60.989 0.394 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (36 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (19 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -67791,12 +67851,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.032 0.016 199.2 +69: Time: 0.024 0.012 199.4 69: (ns/day) (hour/ns) -69: Performance: 47.826 0.502 +69: Performance: 65.370 0.367 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (28 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -67869,12 +67929,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.118 0.059 199.8 +69: Time: 0.028 0.014 199.5 69: (ns/day) (hour/ns) -69: Performance: 13.161 1.824 +69: Performance: 55.320 0.434 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (74 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (22 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -67947,12 +68007,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.046 0.023 199.6 +69: Time: 0.025 0.012 199.3 69: (ns/day) (hour/ns) -69: Performance: 33.867 0.709 +69: Performance: 62.727 0.383 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (34 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (21 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -68023,12 +68083,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.069 0.035 199.3 +69: Time: 0.026 0.013 199.3 69: (ns/day) (hour/ns) -69: Performance: 22.447 1.069 +69: Performance: 60.215 0.399 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (61 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (34 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -68099,12 +68159,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 199.4 +69: Time: 0.025 0.012 198.9 69: (ns/day) (hour/ns) -69: Performance: 54.588 0.440 +69: Performance: 62.912 0.381 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (48 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (33 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -68175,13 +68235,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.015 199.1 +69: Time: 0.030 0.015 199.5 69: (ns/day) (hour/ns) -69: Performance: 52.846 0.454 +69: Performance: 52.438 0.458 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (48 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (523 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (35 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (264 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -68228,7 +68288,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -96485389 +69: Setting gen_seed to -12336721 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68237,11 +68297,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.027 0.014 199.1 +69: Time: 0.025 0.012 199.4 69: (ns/day) (hour/ns) -69: Performance: 113.356 0.212 +69: Performance: 125.900 0.191 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (18 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (15 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -68285,7 +68345,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -537395427 +69: Setting gen_seed to -180852737 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68294,11 +68354,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.023 199.5 +69: Time: 0.024 0.012 199.2 69: (ns/day) (hour/ns) -69: Performance: 66.615 0.360 +69: Performance: 128.669 0.187 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (29 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (15 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -68343,7 +68403,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 1574957055 +69: Setting gen_seed to -1510220993 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68352,11 +68412,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.026 0.013 199.2 +69: Time: 0.025 0.012 199.3 69: (ns/day) (hour/ns) -69: Performance: 118.393 0.203 +69: Performance: 125.659 0.191 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (18 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (15 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -68400,7 +68460,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 1042218972 +69: Setting gen_seed to -607159425 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68409,19 +68469,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 199.4 +69: Time: 0.026 0.013 199.2 69: (ns/day) (hour/ns) -69: Performance: 112.520 0.213 +69: Performance: 119.842 0.200 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (18 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (84 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (16 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (63 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (9782 ms total) +69: [==========] 29 tests from 8 test suites ran. (1837 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 9.80 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 1.85 sec test 70 Start 70: MdrunTestsTwoRanks @@ -68473,7 +68533,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -141564065 +70: Setting the LD random seed to -35913873 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -68520,19 +68580,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.9%. -70: The balanceable part of the MD step is 14%, load imbalance is computed from this. +70: Average load imbalance: 0.4%. +70: The balanceable part of the MD step is 19%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 0.1%. 70: 70: -70: NOTE: 7 % of the run time was spent in domain decomposition, -70: 24 % of the run time was spent in pair search, +70: NOTE: 6 % of the run time was spent in domain decomposition, +70: 19 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.391 0.098 399.6 +70: Time: 0.439 0.110 399.7 70: (ns/day) (hour/ns) -70: Performance: 13.253 1.811 +70: Performance: 11.792 2.035 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -68558,15 +68618,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 19 % of the run time was spent in pair search, +70: NOTE: 18 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.239 0.060 399.4 +70: Time: 0.188 0.047 399.4 70: (ns/day) (hour/ns) -70: Performance: 21.691 1.106 -70: [ OK ] CompelTest.SwapCanRun (400 ms) -70: [----------] 1 test from CompelTest (400 ms total) +70: Performance: 27.462 0.874 +70: [ OK ] CompelTest.SwapCanRun (414 ms) +70: [----------] 1 test from CompelTest (414 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -68609,15 +68669,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 29 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 26 % of the run time was spent in domain decomposition, +70: 17 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.7 +70: Time: 0.001 0.000 379.8 70: (ns/day) (hour/ns) -70: Performance: 260.805 0.092 -70: Setting the LD random seed to -1079255073 +70: Performance: 315.120 0.076 +70: Setting the LD random seed to 1587537919 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68626,7 +68686,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -68667,15 +68727,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 27 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 30 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 378.3 +70: Time: 0.001 0.000 382.6 70: (ns/day) (hour/ns) -70: Performance: 304.400 0.079 -70: Setting the LD random seed to -135856385 +70: Performance: 339.314 0.071 +70: Setting the LD random seed to -548414663 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68684,7 +68744,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -68725,15 +68785,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 26 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 28 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.6 +70: Time: 0.001 0.000 381.8 70: (ns/day) (hour/ns) -70: Performance: 301.237 0.080 -70: Setting the LD random seed to -1092456453 +70: Performance: 340.270 0.071 +70: Setting the LD random seed to -285281282 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68742,7 +68802,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -68783,15 +68843,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 28 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 32 % of the run time was spent in domain decomposition, +70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 376.5 +70: Time: 0.001 0.000 379.5 70: (ns/day) (hour/ns) -70: Performance: 301.738 0.080 -70: Setting the LD random seed to 423492732 +70: Performance: 394.973 0.061 +70: Setting the LD random seed to 1338818419 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68800,7 +68860,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -68841,15 +68901,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 12 % of the run time was spent in pair search, +70: NOTE: 29 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.9 +70: Time: 0.001 0.000 376.1 70: (ns/day) (hour/ns) -70: Performance: 260.711 0.092 -70: Setting the LD random seed to -841484385 +70: Performance: 358.268 0.067 +70: Setting the LD random seed to 2114974063 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68858,7 +68918,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -68899,15 +68959,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 11 % of the run time was spent in pair search, +70: NOTE: 28 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 377.4 +70: Time: 0.001 0.000 380.9 70: (ns/day) (hour/ns) -70: Performance: 286.133 0.084 -70: Setting the LD random seed to -28869125 +70: Performance: 364.942 0.066 +70: Setting the LD random seed to -1141119387 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68916,8 +68976,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) -70: [----------] 6 tests from BondedInteractionsTest (38 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (3 ms) +70: [----------] 6 tests from BondedInteractionsTest (23 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -68953,30 +69013,27 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 26 % of the run time was spent in domain decomposition, -70: 18 % of the run time was spent in pair search, +70: NOTE: 28 % of the run time was spent in domain decomposition, +70: 22 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 6 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 311.0 +70: Time: 0.001 0.000 324.3 70: (ns/day) (hour/ns) -70: Performance: 666.460 0.036 +70: Performance: 887.662 0.027 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -29382689 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 889110523 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to 1577054524 +70: Setting gen_seed to -46203101 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -69005,7 +69062,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -8532721 +70: Setting the LD random seed to -218366979 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69028,18 +69085,18 @@ 70: 70: Dynamic load balancing report: 70: DLB got disabled because it was unsuitable to use. -70: Average load imbalance: 9.9%. -70: The balanceable part of the MD step is 45%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.5%. +70: Average load imbalance: 5.2%. +70: The balanceable part of the MD step is 43%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.2%. 70: 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.109 0.027 398.7 +70: Time: 0.097 0.024 398.8 70: (ns/day) (hour/ns) -70: Performance: 132.684 0.181 +70: Performance: 149.500 0.161 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (171 ms) -70: [----------] 2 tests from BoxDeformationTest (177 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (216 ms) +70: [----------] 2 tests from BoxDeformationTest (221 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -69089,7 +69146,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -697390145 +70: Setting the LD random seed to 1861476287 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69128,16 +69185,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 26 % of the run time was spent communicating energies, +70: NOTE: 25 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.347 0.087 399.6 +70: Time: 0.233 0.058 399.5 70: (ns/day) (hour/ns) -70: Performance: 21.893 1.096 +70: Performance: 32.570 0.737 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (281 ms) -70: [----------] 1 test from PositionRestraintCommTest (281 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (282 ms) +70: [----------] 1 test from PositionRestraintCommTest (282 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -69176,7 +69233,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -282398790 +70: Setting the LD random seed to -151388260 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69198,13 +69255,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.110 0.028 398.8 +70: Time: 0.140 0.035 399.2 70: (ns/day) (hour/ns) -70: Performance: 15.631 1.535 +70: Performance: 12.360 1.942 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69240,7 +69297,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -546408977 +70: Setting the LD random seed to -1367744775 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69262,13 +69319,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.055 0.014 398.3 +70: Time: 0.105 0.026 399.0 70: (ns/day) (hour/ns) -70: Performance: 31.368 0.765 +70: Performance: 16.410 1.463 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -69276,7 +69333,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (451 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (423 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -69313,7 +69370,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -394330123 +70: Setting the LD random seed to -135 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69339,9 +69396,9 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.015 398.4 +70: Time: 0.056 0.014 398.2 70: (ns/day) (hour/ns) -70: Performance: 29.290 0.819 +70: Performance: 30.878 0.777 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69379,7 +69436,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -142610689 +70: Setting the LD random seed to 2146549726 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69401,21 +69458,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.054 0.014 398.4 +70: Time: 0.054 0.014 397.6 70: (ns/day) (hour/ns) -70: Performance: 31.783 0.755 +70: Performance: 31.744 0.756 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (57 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (509 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (51 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (475 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -69447,7 +69504,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1359877971 +70: Setting the LD random seed to 2046783222 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69467,9 +69524,9 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.092 0.023 398.5 +70: Time: 0.089 0.022 398.7 70: (ns/day) (hour/ns) -70: Performance: 18.648 1.287 +70: Performance: 19.432 1.235 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69500,7 +69557,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 2143283194 +70: Setting the LD random seed to -18883281 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69520,17 +69577,17 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.021 397.6 +70: Time: 0.088 0.022 398.7 70: (ns/day) (hour/ns) -70: Performance: 20.233 1.186 +70: Performance: 19.682 1.219 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (61 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (61 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (54 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (54 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -69612,21 +69669,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 4.7%. +70: Average load imbalance: 12.2%. 70: The balanceable part of the MD step is 48%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.2%. +70: Part of the total run time spent waiting due to load imbalance: 5.9%. 70: +70: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.014 398.2 +70: Time: 0.057 0.014 398.7 70: (ns/day) (hour/ns) -70: Performance: 54.193 0.443 +70: Performance: 54.464 0.441 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (31 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (21 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -69705,27 +69768,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 18.4%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 8.0%. +70: Average load imbalance: 2.4%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 1.0%. 70: -70: NOTE: 8.0 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.056 0.014 398.7 +70: Time: 0.053 0.013 398.6 70: (ns/day) (hour/ns) -70: Performance: 55.077 0.436 +70: Performance: 57.998 0.414 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (25 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (20 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -69805,27 +69862,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 16.9%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.4%. +70: Average load imbalance: 8.6%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.6%. 70: -70: NOTE: 7.4 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.015 398.6 +70: Time: 0.058 0.015 398.7 70: (ns/day) (hour/ns) -70: Performance: 52.642 0.456 +70: Performance: 53.349 0.450 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (26 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (22 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -69905,27 +69956,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 13.9%. -70: The balanceable part of the MD step is 46%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.4%. +70: Average load imbalance: 13.7%. +70: The balanceable part of the MD step is 48%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.5%. 70: -70: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +70: NOTE: 6.5 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.014 397.9 +70: Time: 0.057 0.014 398.4 70: (ns/day) (hour/ns) -70: Performance: 54.428 0.441 +70: Performance: 54.014 0.444 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (25 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (21 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -70004,27 +70055,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 13.6%. -70: The balanceable part of the MD step is 48%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.6%. +70: Average load imbalance: 13.1%. +70: The balanceable part of the MD step is 51%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.7%. 70: -70: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +70: NOTE: 6.7 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.053 0.013 398.7 +70: Time: 0.059 0.015 398.9 70: (ns/day) (hour/ns) -70: Performance: 57.979 0.414 +70: Performance: 52.415 0.458 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (24 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (22 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -70104,12 +70155,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.060 0.015 398.8 +70: Time: 0.055 0.014 398.7 70: (ns/day) (hour/ns) -70: Performance: 51.988 0.462 +70: Performance: 56.032 0.428 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (29 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (23 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -70181,16 +70232,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.014 399.2 +70: Time: 0.054 0.014 398.3 70: (ns/day) (hour/ns) -70: Performance: 54.388 0.441 +70: Performance: 57.077 0.420 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (26 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (23 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -70266,12 +70317,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.015 399.2 +70: Time: 0.052 0.013 398.7 70: (ns/day) (hour/ns) -70: Performance: 52.192 0.460 +70: Performance: 60.009 0.400 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (27 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -70341,16 +70392,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.014 399.1 +70: Time: 0.059 0.015 398.9 70: (ns/day) (hour/ns) -70: Performance: 54.060 0.444 +70: Performance: 52.456 0.458 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (46 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (37 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -70420,16 +70471,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.015 398.2 +70: Time: 0.073 0.018 399.1 70: (ns/day) (hour/ns) -70: Performance: 53.289 0.450 +70: Performance: 42.598 0.563 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (46 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (40 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -70499,17 +70550,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.014 399.3 +70: Time: 0.061 0.015 398.8 70: (ns/day) (hour/ns) -70: Performance: 54.036 0.444 +70: Performance: 50.783 0.473 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (42 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (352 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (38 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (294 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -70556,7 +70607,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -235575381 +70: Setting gen_seed to -1179518086 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70567,20 +70618,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.3%. -70: The balanceable part of the MD step is 37%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.9%. +70: Average load imbalance: 14.8%. +70: The balanceable part of the MD step is 33%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.9%. 70: 70: 70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.016 398.6 +70: Time: 0.058 0.015 398.6 70: (ns/day) (hour/ns) -70: Performance: 100.333 0.239 +70: Performance: 106.199 0.226 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (21 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (18 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -70624,7 +70675,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 2146916847 +70: Setting gen_seed to -74585155 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70635,18 +70686,18 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.6%. -70: The balanceable part of the MD step is 40%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 1.0%. +70: Average load imbalance: 7.7%. +70: The balanceable part of the MD step is 34%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.6%. 70: 70: -70: NOTE: 47 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.053 0.014 392.8 +70: Time: 0.054 0.014 398.2 70: (ns/day) (hour/ns) -70: Performance: 114.256 0.210 +70: Performance: 114.186 0.210 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (19 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 @@ -70693,7 +70744,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1357148421 +70: Setting gen_seed to -360792066 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70704,20 +70755,26 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.4%. +70: Average load imbalance: 12.0%. 70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.2%. +70: Part of the total run time spent waiting due to load imbalance: 5.2%. 70: +70: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.015 398.6 +70: Time: 0.053 0.013 397.3 70: (ns/day) (hour/ns) -70: Performance: 105.961 0.226 +70: Performance: 116.027 0.207 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (20 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (17 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -70761,7 +70818,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 2105506783 +70: Setting gen_seed to -184584193 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70772,28 +70829,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 1.5%. -70: The balanceable part of the MD step is 46%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.7%. +70: Average load imbalance: 10.5%. +70: The balanceable part of the MD step is 44%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.6%. 70: 70: 70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.016 398.6 +70: Time: 0.049 0.012 398.2 70: (ns/day) (hour/ns) -70: Performance: 99.543 0.241 +70: Performance: 126.142 0.190 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (21 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (84 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (16 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (72 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (2080 ms total) +70: [==========] 29 tests from 8 test suites ran. (1943 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 2.10 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 1.96 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -70836,7 +70893,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to 2142436863 +71: Setting the LD random seed to -312133 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70871,11 +70928,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.044 0.022 199.6 +71: Time: 0.039 0.020 199.5 71: (ns/day) (hour/ns) -71: Performance: 1591.574 0.015 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (51 ms) -71: [----------] 1 test from DispersionCorrectionTest (51 ms total) +71: Performance: 1769.936 0.014 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (37 ms) +71: [----------] 1 test from DispersionCorrectionTest (37 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -70905,7 +70962,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -103308305 +71: Setting the LD random seed to 1869899211 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70934,11 +70991,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 2.552 1.276 200.0 +71: Time: 0.032 0.016 199.4 71: (ns/day) (hour/ns) -71: Performance: 1.489 16.113 -71: [ OK ] OriresTest.OriresCanRun (1653 ms) -71: [----------] 1 test from OriresTest (1653 ms total) +71: Performance: 116.874 0.205 +71: [ OK ] OriresTest.OriresCanRun (261 ms) +71: [----------] 1 test from OriresTest (261 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -70971,7 +71028,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -9475093 +71: Setting the LD random seed to -177742849 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -70992,13 +71049,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.061 0.531 199.9 +71: Time: 0.033 0.016 199.5 71: (ns/day) (hour/ns) -71: Performance: 8.545 2.809 +71: Performance: 276.680 0.087 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1290 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (683 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -71043,7 +71100,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to 2086141300 +71: Setting the LD random seed to -1174558066 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -71062,18 +71119,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.634 0.317 200.0 +71: Time: 0.031 0.015 199.5 71: (ns/day) (hour/ns) -71: Performance: 14.296 1.679 +71: Performance: 295.765 0.081 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (579 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1869 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (250 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (933 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (3641 ms total) +71: [==========] 5 tests from 3 test suites ran. (1280 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 3.66 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.29 sec test 72 Start 72: Minimize1RankTests @@ -71145,7 +71202,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (193 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (196 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71211,7 +71268,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (168 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (192 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71277,7 +71334,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (67 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (36 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71350,7 +71407,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (71 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (35 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71432,7 +71489,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (13 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (6 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71521,8 +71578,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (14 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (529 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (6 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (474 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -71575,7 +71632,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (7 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71629,7 +71686,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71693,7 +71750,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71757,7 +71814,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (66 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (34 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71824,7 +71881,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (65 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (34 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71909,13 +71966,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (68 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (220 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (34 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (115 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (805 ms total) +72: [==========] 12 tests from 2 test suites ran. (611 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 0.82 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 0.62 sec test 73 Start 73: Minimize2RankTests @@ -71987,7 +72044,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (192 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (184 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72053,7 +72110,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (163 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (174 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72119,7 +72176,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (68 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (36 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72192,7 +72249,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (71 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (35 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72274,7 +72331,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (6 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72363,8 +72420,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (518 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (7 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (445 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -72417,7 +72474,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72471,7 +72528,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72506,7 +72563,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (1 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72570,7 +72627,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (59 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (34 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72637,7 +72694,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (60 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (34 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72682,13 +72739,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (57 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (193 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (32 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (110 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (764 ms total) +73: [==========] 12 tests from 2 test suites ran. (575 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 0.78 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 0.59 sec test 74 Start 74: MdrunNonIntegratorTests @@ -72709,9 +72766,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 11.114 11.1139 0.1071 0.0567 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (21 ms) -74: [----------] 1 test from NonbondedBenchTest (21 ms total) +74: Ewald all geom. 4xM 7.204 7.2039 0.1652 0.0874 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (12 ms) +74: [----------] 1 test from NonbondedBenchTest (12 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -72765,9 +72822,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.8 +74: Time: 0.030 0.015 199.6 74: (ns/day) (hour/ns) -74: Performance: 45.579 0.527 +74: Performance: 99.040 0.242 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -72784,18 +72841,18 @@ 74: trr version: GMX_trn_file (single precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 32 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 190.8 +74: Time: 0.001 0.000 193.3 74: (ns/day) (hour/ns) -74: Performance: 3647.480 0.007 +74: Performance: 4805.455 0.005 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (45 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (21 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -72847,9 +72904,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.053 0.027 199.8 +74: Time: 0.026 0.013 199.6 74: (ns/day) (hour/ns) -74: Performance: 55.312 0.434 +74: Performance: 112.145 0.214 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -72865,18 +72922,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 32 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.1 +74: Time: 0.001 0.000 192.6 74: (ns/day) (hour/ns) -74: Performance: 3567.223 0.007 +74: Performance: 5037.280 0.005 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (42 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (18 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -72922,9 +72979,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.068 0.034 199.8 +74: Time: 0.026 0.013 199.7 74: (ns/day) (hour/ns) -74: Performance: 42.880 0.560 +74: Performance: 114.064 0.210 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 @@ -72941,15 +72998,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 29 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.007 0.003 198.8 +74: Time: 0.001 0.000 194.6 74: (ns/day) (hour/ns) -74: Performance: 429.849 0.056 +74: Performance: 4394.147 0.005 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (52 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (21 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -72997,9 +73057,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.071 0.036 199.7 +74: Time: 0.027 0.013 199.4 74: (ns/day) (hour/ns) -74: Performance: 41.240 0.582 +74: Performance: 109.450 0.219 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -73016,18 +73076,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 30 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.1 +74: Time: 0.001 0.000 193.8 74: (ns/day) (hour/ns) -74: Performance: 2248.392 0.011 +74: Performance: 4228.273 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (49 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (19 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -73088,9 +73148,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.667 0.334 200.0 +74: Time: 0.029 0.015 199.6 74: (ns/day) (hour/ns) -74: Performance: 4.400 5.454 +74: Performance: 99.728 0.241 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73106,18 +73166,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 35 % of the run time was spent in pair search, +74: NOTE: 32 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 193.7 +74: Time: 0.001 0.000 193.6 74: (ns/day) (hour/ns) -74: Performance: 2970.392 0.008 +74: Performance: 4553.284 0.005 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (586 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (200 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -73178,9 +73238,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.224 0.112 199.9 +74: Time: 0.039 0.020 199.7 74: (ns/day) (hour/ns) -74: Performance: 13.085 1.834 +74: Performance: 74.723 0.321 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73196,18 +73256,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 30 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.2 +74: Time: 0.001 0.000 193.2 74: (ns/day) (hour/ns) -74: Performance: 3498.350 0.007 +74: Performance: 4885.483 0.005 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (252 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (191 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -73262,9 +73322,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.241 0.120 199.9 +74: Time: 0.711 0.355 200.0 74: (ns/day) (hour/ns) -74: Performance: 12.194 1.968 +74: Performance: 4.132 5.809 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 @@ -73281,18 +73341,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 36 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.9 +74: Time: 0.001 0.000 193.9 74: (ns/day) (hour/ns) -74: Performance: 3066.498 0.008 +74: Performance: 4071.774 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (258 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (534 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -73349,9 +73409,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.150 0.075 199.9 +74: Time: 0.028 0.014 199.5 74: (ns/day) (hour/ns) -74: Performance: 19.606 1.224 +74: Performance: 103.182 0.233 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -73368,18 +73428,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 27 % of the run time was spent in pair search, +74: NOTE: 31 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.000 192.6 74: (ns/day) (hour/ns) -74: Performance: 3301.497 0.007 +74: Performance: 4467.436 0.005 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (218 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (200 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -73465,9 +73525,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.056 0.028 199.6 +74: Time: 0.031 0.015 199.5 74: (ns/day) (hour/ns) -74: Performance: 51.981 0.462 +74: Performance: 95.383 0.252 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73485,18 +73545,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 28 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.6 +74: Time: 0.001 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 1616.105 0.015 +74: Performance: 2904.570 0.008 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (50 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (29 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -73582,9 +73642,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.126 0.063 199.9 +74: Time: 0.029 0.015 199.3 74: (ns/day) (hour/ns) -74: Performance: 23.317 1.029 +74: Performance: 99.416 0.241 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73602,18 +73662,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.9 +74: Time: 0.001 0.001 195.2 74: (ns/day) (hour/ns) -74: Performance: 1945.246 0.012 +74: Performance: 2623.762 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (84 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (25 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -73692,9 +73752,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.061 0.030 199.5 +74: Time: 0.031 0.016 199.5 74: (ns/day) (hour/ns) -74: Performance: 48.281 0.497 +74: Performance: 94.640 0.254 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 @@ -73713,18 +73773,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.1 +74: Time: 0.001 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 1906.124 0.013 +74: Performance: 2629.361 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (201 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (70 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -73805,9 +73865,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.270 0.135 199.9 +74: Time: 0.030 0.015 199.5 74: (ns/day) (hour/ns) -74: Performance: 10.881 2.206 +74: Performance: 98.694 0.243 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 @@ -73826,19 +73886,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 29 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.9 +74: Time: 0.001 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 1469.958 0.016 +74: Performance: 2827.257 0.008 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (173 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2015 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (42 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1375 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -73908,9 +73968,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.056 0.028 199.6 +74: Time: 0.037 0.019 199.4 74: (ns/day) (hour/ns) -74: Performance: 52.293 0.459 +74: Performance: 78.838 0.304 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73926,18 +73986,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 181.1 +74: Time: 0.001 0.001 184.1 74: (ns/day) (hour/ns) -74: Performance: 1611.877 0.015 +74: Performance: 2086.215 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (55 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -74005,9 +74065,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.074 0.037 199.7 +74: Time: 0.036 0.018 199.4 74: (ns/day) (hour/ns) -74: Performance: 39.753 0.604 +74: Performance: 80.385 0.299 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74023,18 +74083,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 181.8 +74: Time: 0.001 0.001 182.7 74: (ns/day) (hour/ns) -74: Performance: 1504.051 0.016 +74: Performance: 2217.636 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (56 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (29 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -74102,9 +74162,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.068 0.034 199.7 +74: Time: 0.040 0.020 199.3 74: (ns/day) (hour/ns) -74: Performance: 43.062 0.557 +74: Performance: 73.277 0.328 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74120,18 +74180,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.0 +74: Time: 0.001 0.001 180.7 74: (ns/day) (hour/ns) -74: Performance: 1627.634 0.015 +74: Performance: 2206.516 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (54 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -74199,9 +74259,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.413 0.706 200.0 +74: Time: 0.038 0.019 199.4 74: (ns/day) (hour/ns) -74: Performance: 2.079 11.543 +74: Performance: 78.042 0.308 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74217,18 +74277,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 179.9 +74: Time: 0.001 0.001 178.6 74: (ns/day) (hour/ns) -74: Performance: 1267.612 0.019 +74: Performance: 2081.985 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (865 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -74296,9 +74356,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.944 0.472 200.0 +74: Time: 0.044 0.022 199.3 74: (ns/day) (hour/ns) -74: Performance: 3.110 7.716 +74: Performance: 66.569 0.361 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74314,18 +74374,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.0 +74: Time: 0.001 0.001 179.5 74: (ns/day) (hour/ns) -74: Performance: 1467.856 0.016 +74: Performance: 2208.098 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (490 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (34 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -74393,9 +74453,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.083 0.042 199.6 +74: Time: 0.036 0.018 199.4 74: (ns/day) (hour/ns) -74: Performance: 35.167 0.682 +74: Performance: 81.301 0.295 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74411,18 +74471,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 181.2 +74: Time: 0.001 0.001 185.7 74: (ns/day) (hour/ns) -74: Performance: 1481.624 0.016 +74: Performance: 1974.549 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (88 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -74490,9 +74550,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.061 0.031 199.6 +74: Time: 0.035 0.017 199.4 74: (ns/day) (hour/ns) -74: Performance: 47.692 0.503 +74: Performance: 84.734 0.283 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74508,18 +74568,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 181.8 +74: Time: 0.001 0.001 180.1 74: (ns/day) (hour/ns) -74: Performance: 1511.061 0.016 +74: Performance: 2337.099 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (55 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (28 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -74587,9 +74647,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.068 0.034 199.6 +74: Time: 0.061 0.031 199.7 74: (ns/day) (hour/ns) -74: Performance: 42.916 0.559 +74: Performance: 48.130 0.499 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74605,18 +74665,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 181.3 +74: Time: 0.001 0.000 177.1 74: (ns/day) (hour/ns) -74: Performance: 1550.225 0.015 +74: Performance: 3122.450 0.008 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (59 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (41 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -74684,9 +74744,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.109 0.054 199.8 +74: Time: 0.039 0.020 199.5 74: (ns/day) (hour/ns) -74: Performance: 27.017 0.888 +74: Performance: 74.364 0.323 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74702,18 +74762,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.1 +74: Time: 0.001 0.000 178.5 74: (ns/day) (hour/ns) -74: Performance: 1584.107 0.015 +74: Performance: 3108.271 0.008 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (73 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -74781,9 +74841,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.074 0.037 199.7 +74: Time: 0.041 0.021 199.5 74: (ns/day) (hour/ns) -74: Performance: 39.675 0.605 +74: Performance: 71.205 0.337 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74799,18 +74859,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 177.2 +74: Time: 0.001 0.001 179.4 74: (ns/day) (hour/ns) -74: Performance: 1351.600 0.018 +74: Performance: 2559.449 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (62 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -74878,9 +74938,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.219 0.110 199.9 +74: Time: 0.041 0.021 199.5 74: (ns/day) (hour/ns) -74: Performance: 13.406 1.790 +74: Performance: 71.549 0.335 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74896,18 +74956,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 113.5 +74: Time: 0.001 0.000 177.9 74: (ns/day) (hour/ns) -74: Performance: 801.326 0.030 +74: Performance: 3259.573 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (133 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -74975,9 +75035,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.088 0.044 199.9 +74: Time: 0.045 0.023 199.8 74: (ns/day) (hour/ns) -74: Performance: 33.299 0.721 +74: Performance: 65.198 0.368 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74993,18 +75053,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.1 +74: Time: 0.001 0.000 180.5 74: (ns/day) (hour/ns) -74: Performance: 1292.613 0.019 +74: Performance: 3095.776 0.008 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (65 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -75072,9 +75132,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.148 0.074 199.9 +74: Time: 0.046 0.023 199.8 74: (ns/day) (hour/ns) -74: Performance: 19.906 1.206 +74: Performance: 63.700 0.377 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75090,18 +75150,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 180.2 +74: Time: 0.001 0.000 177.3 74: (ns/day) (hour/ns) -74: Performance: 1530.963 0.016 +74: Performance: 3269.954 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (94 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (33 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -75169,9 +75229,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.085 0.042 199.9 +74: Time: 0.043 0.022 199.7 74: (ns/day) (hour/ns) -74: Performance: 34.600 0.694 +74: Performance: 68.235 0.352 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75187,18 +75247,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 180.8 +74: Time: 0.001 0.000 176.9 74: (ns/day) (hour/ns) -74: Performance: 1634.977 0.015 +74: Performance: 3552.822 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (62 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -75266,9 +75326,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.110 0.055 199.9 +74: Time: 0.042 0.021 199.7 74: (ns/day) (hour/ns) -74: Performance: 26.613 0.902 +74: Performance: 70.304 0.341 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75284,18 +75344,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.8 +74: Time: 0.001 0.000 179.7 74: (ns/day) (hour/ns) -74: Performance: 1442.424 0.017 +74: Performance: 3066.498 0.008 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (76 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -75363,9 +75423,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.107 0.054 199.9 +74: Time: 0.041 0.021 199.6 74: (ns/day) (hour/ns) -74: Performance: 27.317 0.879 +74: Performance: 71.197 0.337 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75381,18 +75441,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 181.9 +74: Time: 0.001 0.001 178.8 74: (ns/day) (hour/ns) -74: Performance: 1882.247 0.013 +74: Performance: 2650.858 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (73 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -75460,9 +75520,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.130 0.065 199.9 +74: Time: 0.041 0.021 199.6 74: (ns/day) (hour/ns) -74: Performance: 22.551 1.064 +74: Performance: 70.998 0.338 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75478,18 +75538,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 182.2 +74: Time: 0.001 0.001 179.3 74: (ns/day) (hour/ns) -74: Performance: 1881.097 0.013 +74: Performance: 2516.582 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (88 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (34 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -75557,9 +75617,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.078 0.039 199.9 +74: Time: 0.042 0.021 199.6 74: (ns/day) (hour/ns) -74: Performance: 37.485 0.640 +74: Performance: 69.592 0.345 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75575,18 +75635,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.2 +74: Time: 0.001 0.001 169.4 74: (ns/day) (hour/ns) -74: Performance: 1695.732 0.014 +74: Performance: 2464.237 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (71 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (33 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -75654,9 +75714,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.094 0.047 199.9 +74: Time: 0.056 0.028 199.6 74: (ns/day) (hour/ns) -74: Performance: 31.307 0.767 +74: Performance: 52.442 0.458 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75672,18 +75732,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.3 +74: Time: 0.001 0.001 183.3 74: (ns/day) (hour/ns) -74: Performance: 1492.754 0.016 +74: Performance: 2231.291 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (68 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (40 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -75751,9 +75811,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.106 0.053 199.9 +74: Time: 0.052 0.026 199.6 74: (ns/day) (hour/ns) -74: Performance: 27.627 0.869 +74: Performance: 56.674 0.423 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75769,18 +75829,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.8 +74: Time: 0.001 0.001 175.3 74: (ns/day) (hour/ns) -74: Performance: 1591.885 0.015 +74: Performance: 2499.227 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (71 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (37 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -75848,9 +75908,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.044 0.022 199.6 +74: Time: 0.055 0.027 199.7 74: (ns/day) (hour/ns) -74: Performance: 66.050 0.363 +74: Performance: 53.643 0.447 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75866,18 +75926,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 178.0 +74: Time: 0.001 0.001 174.1 74: (ns/day) (hour/ns) -74: Performance: 1478.779 0.016 +74: Performance: 2456.377 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (39 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (41 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -75945,9 +76005,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.114 0.057 199.8 +74: Time: 0.059 0.029 199.7 74: (ns/day) (hour/ns) -74: Performance: 25.727 0.933 +74: Performance: 49.959 0.480 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75963,18 +76023,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 169.2 +74: Time: 0.001 0.001 177.1 74: (ns/day) (hour/ns) -74: Performance: 1771.304 0.014 +74: Performance: 2240.216 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (74 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (42 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -76037,9 +76097,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.085 0.042 199.7 +74: Time: 0.039 0.019 199.5 74: (ns/day) (hour/ns) -74: Performance: 34.700 0.692 +74: Performance: 76.086 0.315 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76056,15 +76116,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 27 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 192.7 +74: Time: 0.001 0.001 180.4 74: (ns/day) (hour/ns) -74: Performance: 666.154 0.036 +74: Performance: 2143.561 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (70 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -76127,9 +76190,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.072 0.036 199.6 +74: Time: 0.038 0.019 199.1 74: (ns/day) (hour/ns) -74: Performance: 40.980 0.586 +74: Performance: 76.356 0.314 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76146,18 +76209,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.5 +74: Time: 0.001 0.001 178.6 74: (ns/day) (hour/ns) -74: Performance: 1457.439 0.016 +74: Performance: 1852.810 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (64 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (37 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -76220,9 +76283,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.079 0.040 199.6 +74: Time: 0.043 0.021 199.5 74: (ns/day) (hour/ns) -74: Performance: 36.967 0.649 +74: Performance: 68.622 0.350 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76239,18 +76302,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.0 +74: Time: 0.001 0.001 180.3 74: (ns/day) (hour/ns) -74: Performance: 1384.092 0.017 +74: Performance: 1960.724 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (73 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (40 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -76313,9 +76376,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.622 0.311 200.0 +74: Time: 0.049 0.025 199.6 74: (ns/day) (hour/ns) -74: Performance: 4.726 5.079 +74: Performance: 59.913 0.401 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76332,18 +76395,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.4 +74: Time: 0.001 0.001 165.7 74: (ns/day) (hour/ns) -74: Performance: 1401.090 0.017 +74: Performance: 2285.087 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (353 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (42 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -76406,9 +76469,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.088 0.044 199.7 +74: Time: 0.040 0.020 199.3 74: (ns/day) (hour/ns) -74: Performance: 33.145 0.724 +74: Performance: 73.976 0.324 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76425,18 +76488,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.6 +74: Time: 0.001 0.001 177.7 74: (ns/day) (hour/ns) -74: Performance: 1418.185 0.017 +74: Performance: 2084.098 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (71 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (37 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -76499,9 +76562,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.102 0.051 199.8 +74: Time: 0.064 0.032 199.7 74: (ns/day) (hour/ns) -74: Performance: 28.739 0.835 +74: Performance: 45.998 0.522 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76518,18 +76581,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 180.8 +74: Time: 0.001 0.001 183.7 74: (ns/day) (hour/ns) -74: Performance: 1570.378 0.015 +74: Performance: 1831.874 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (78 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (49 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -76592,9 +76655,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.067 0.034 199.6 +74: Time: 0.355 0.177 199.9 74: (ns/day) (hour/ns) -74: Performance: 43.750 0.549 +74: Performance: 8.275 2.900 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76611,18 +76674,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.2 +74: Time: 0.001 0.001 176.8 74: (ns/day) (hour/ns) -74: Performance: 1549.445 0.015 +74: Performance: 2612.635 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (75 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (195 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -76685,9 +76748,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.280 0.140 199.9 +74: Time: 0.048 0.024 199.6 74: (ns/day) (hour/ns) -74: Performance: 10.483 2.289 +74: Performance: 60.692 0.395 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76704,18 +76767,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.3 +74: Time: 0.001 0.001 171.7 74: (ns/day) (hour/ns) -74: Performance: 1561.621 0.015 +74: Performance: 2665.770 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (172 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (41 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -76778,9 +76841,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.067 0.034 199.7 +74: Time: 0.042 0.021 199.5 74: (ns/day) (hour/ns) -74: Performance: 43.594 0.551 +74: Performance: 70.366 0.341 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76797,18 +76860,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 179.4 +74: Time: 0.001 0.001 173.6 74: (ns/day) (hour/ns) -74: Performance: 1496.379 0.016 +74: Performance: 2787.599 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (81 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -76871,9 +76934,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.870 0.435 200.0 +74: Time: 0.038 0.019 199.4 74: (ns/day) (hour/ns) -74: Performance: 3.375 7.111 +74: Performance: 77.055 0.311 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76890,15 +76953,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 25 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.094 2.0 +74: Time: 0.001 0.001 174.6 74: (ns/day) (hour/ns) -74: Performance: 15.665 1.532 +74: Performance: 2102.592 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (564 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (36 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -76961,9 +77027,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.506 0.253 199.9 +74: Time: 0.042 0.021 199.6 74: (ns/day) (hour/ns) -74: Performance: 5.799 4.139 +74: Performance: 70.413 0.341 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76980,24 +77046,24 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 63 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 193.1 +74: Time: 0.001 0.001 185.3 74: (ns/day) (hour/ns) -74: Performance: 669.921 0.036 +74: Performance: 2120.686 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (283 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (4673 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (37 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1335 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 46 tests from 3 test suites ran. (6759 ms total) +74: [==========] 46 tests from 3 test suites ran. (2777 ms total) 74: [ PASSED ] 46 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 6.78 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 2.79 sec test 75 Start 75: MdrunTpiTests @@ -77035,7 +77101,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (162 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (207 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -77064,7 +77130,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (143 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (187 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -77093,13 +77159,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (151 ms) -75: [----------] 3 tests from Simple/TpiTest (459 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (191 ms) +75: [----------] 3 tests from Simple/TpiTest (587 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (482 ms total) +75: [==========] 3 tests from 1 test suite ran. (596 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.50 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.61 sec test 76 Start 76: MdrunMpiTests @@ -77147,16 +77213,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 14 % of the run time was spent in domain decomposition, -76: 9 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in domain decomposition, +76: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 383.0 +76: Time: 0.001 0.000 376.2 76: (ns/day) (hour/ns) -76: Performance: 205.902 0.117 +76: Performance: 485.449 0.049 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -109250097 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1122316 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77167,7 +77233,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (10 ms) +76: [ OK ] MimicTest.OneQuantumMol (5 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -77206,16 +77272,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 33 % of the run time was spent in domain decomposition, +76: NOTE: 23 % of the run time was spent in domain decomposition, 76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 377.5 +76: Time: 0.001 0.000 379.0 76: (ns/day) (hour/ns) -76: Performance: 235.164 0.102 +76: Performance: 426.841 0.056 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -101942409 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -67265109 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77226,7 +77292,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (9 ms) +76: [ OK ] MimicTest.AllQuantumMol (3 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -77265,16 +77331,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 14 % of the run time was spent in domain decomposition, -76: 8 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in domain decomposition, +76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 382.8 +76: Time: 0.001 0.000 380.7 76: (ns/day) (hour/ns) -76: Performance: 207.553 0.116 +76: Performance: 417.257 0.058 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -268505281 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1985560237 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77285,7 +77351,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (41 ms) +76: [ OK ] MimicTest.TwoQuantumMol (4 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -77324,16 +77390,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 13 % of the run time was spent in domain decomposition, -76: 6 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in domain decomposition, +76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 389.3 +76: Time: 0.001 0.000 382.1 76: (ns/day) (hour/ns) -76: Performance: 106.272 0.226 +76: Performance: 272.165 0.088 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1794572287 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -637666442 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -77352,8 +77418,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (16 ms) -76: [----------] 4 tests from MimicTest (78 ms total) +76: [ OK ] MimicTest.BondCuts (8 ms) +76: [----------] 4 tests from MimicTest (21 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -77396,7 +77462,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to -36487431 +76: Setting the LD random seed to -11938435 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77407,7 +77473,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -402792513 +76: Setting the LD random seed to -805503634 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77426,7 +77492,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1408203775 +76: Setting the LD random seed to -1346700385 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77443,7 +77509,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -10711043 +76: Setting the LD random seed to -178274485 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77487,20 +77553,21 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.0%. -76: The balanceable part of the MD step is 50%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.5%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 5.5%. +76: The balanceable part of the MD step is 52%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 2.8%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 46 % of the run time was spent communicating energies, +76: NOTE: 47 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.062 0.016 398.8 +76: Time: 0.053 0.013 399.1 76: (ns/day) (hour/ns) -76: Performance: 116.298 0.206 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (32 ms) +76: Performance: 137.128 0.175 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (15 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77532,14 +77599,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 47 % of the run time was spent communicating energies, +76: NOTE: 48 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.084 0.021 398.6 +76: Time: 0.054 0.013 399.0 76: (ns/day) (hour/ns) -76: Performance: 86.485 0.278 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (25 ms) +76: Performance: 135.003 0.178 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (15 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77573,19 +77640,19 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 7.9%. -76: The balanceable part of the MD step is 7%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: Average load imbalance: 1.2%. +76: The balanceable part of the MD step is 6%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: -76: NOTE: 41 % of the run time was spent communicating energies, +76: NOTE: 29 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.182 0.047 383.9 +76: Time: 0.084 0.021 399.5 76: (ns/day) (hour/ns) -76: Performance: 38.246 0.628 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (236 ms) +76: Performance: 86.004 0.279 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (177 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -77604,10 +77671,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.124 0.031 398.5 +76: Time: 0.064 0.016 398.2 76: (ns/day) (hour/ns) -76: Performance: 58.432 0.411 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (150 ms) +76: Performance: 113.245 0.212 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (116 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77632,14 +77699,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 32 % of the run time was spent communicating energies, +76: NOTE: 31 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.074 0.019 398.7 +76: Time: 0.077 0.019 399.1 76: (ns/day) (hour/ns) -76: Performance: 98.004 0.245 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (37 ms) +76: Performance: 94.640 0.254 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (31 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -77659,20 +77726,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.182 0.046 399.2 +76: Time: 0.088 0.022 397.8 76: (ns/day) (hour/ns) -76: Performance: 39.857 0.602 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (76 ms) +76: Performance: 82.438 0.291 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (32 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (561 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (389 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (730 ms total) +76: [==========] 16 tests from 2 test suites ran. (689 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -77681,7 +77748,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 0.75 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.70 sec test 77 Start 77: MdrunMultiSimTests @@ -77698,12 +77765,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (35 ms total) +77: [==========] 2 tests from 1 test suite ran. (16 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.05 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.03 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -77718,12 +77785,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (33 ms total) +78: [==========] 1 test from 1 test suite ran. (10 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.05 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.02 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -77731,12 +77798,12 @@ 79: Working Directory: /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests 79: Test timeout computed to be: 600 79: [==========] Running 0 tests from 0 test suites. -79: [==========] 0 tests from 0 test suites ran. (4 ms total) +79: [==========] 0 tests from 0 test suites ran. (0 ms total) 79: [ PASSED ] 0 tests. 79: 79: YOU HAVE 10 DISABLED TESTS 79: -79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.02 sec +79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec test 80 Start 80: MdrunMpi1RankPmeTests @@ -77783,7 +77850,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -563413564 +80: Setting the LD random seed to -1073742037 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77808,7 +77875,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -1697975197 +80: Setting the LD random seed to 2113238999 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77853,11 +77920,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.067 0.033 199.7 +80: Time: 0.033 0.017 199.5 80: (ns/day) (hour/ns) -80: Performance: 54.225 0.443 +80: Performance: 109.663 0.219 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (208 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (171 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -77876,11 +77943,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.048 0.024 199.4 +80: Time: 0.033 0.017 199.5 80: (ns/day) (hour/ns) -80: Performance: 74.988 0.320 +80: Performance: 109.803 0.219 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (32 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (20 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -77921,11 +77988,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.002 0.001 193.2 +80: Time: 0.002 0.001 191.4 80: (ns/day) (hour/ns) -80: Performance: 87.112 0.276 +80: Performance: 73.957 0.325 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (589 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (546 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78023,11 +78090,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.129 0.565 200.0 +80: Time: 0.040 0.020 199.5 80: (ns/day) (hour/ns) -80: Performance: 3.213 7.470 +80: Performance: 91.318 0.263 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (569 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (24 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78044,10 +78111,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (1402 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (764 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (1449 ms total) +80: [==========] 19 tests from 1 test suite ran. (779 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78065,7 +78132,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 1.46 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.79 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -78112,7 +78179,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -1075905217 +81: Setting the LD random seed to 1744567257 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78137,7 +78204,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -38062145 +81: Setting the LD random seed to -786611 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78184,20 +78251,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.1%. -81: The balanceable part of the MD step is 9%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 8.9%. +81: The balanceable part of the MD step is 10%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.9%. 81: 81: -81: NOTE: 49 % of the run time was spent communicating energies, +81: NOTE: 38 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.708 0.427 399.9 +81: Time: 0.064 0.016 398.9 81: (ns/day) (hour/ns) -81: Performance: 4.247 5.650 +81: Performance: 112.883 0.213 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (597 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (164 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -78218,20 +78285,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 11.2%. -81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.2%. +81: Average load imbalance: 17.8%. +81: The balanceable part of the MD step is 9%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.6%. 81: 81: -81: NOTE: 49 % of the run time was spent communicating energies, +81: NOTE: 45 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 2.405 0.601 400.0 +81: Time: 0.245 0.061 399.6 81: (ns/day) (hour/ns) -81: Performance: 3.018 7.953 +81: Performance: 29.618 0.810 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (611 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (67 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78275,11 +78342,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.001 375.6 +81: Time: 0.005 0.001 376.8 81: (ns/day) (hour/ns) -81: Performance: 64.179 0.374 +81: Performance: 69.744 0.344 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (677 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (544 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78316,11 +78383,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 2.920 0.730 399.9 +81: Time: 0.122 0.030 398.8 81: (ns/day) (hour/ns) -81: Performance: 2.485 9.657 +81: Performance: 59.550 0.403 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (845 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (132 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -78339,11 +78406,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.636 0.409 399.9 +81: Time: 0.068 0.017 397.7 81: (ns/day) (hour/ns) -81: Performance: 4.436 5.411 +81: Performance: 106.480 0.225 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (415 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (21 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78384,11 +78451,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.005 0.001 377.6 +81: Time: 0.004 0.001 341.8 81: (ns/day) (hour/ns) -81: Performance: 62.708 0.383 +81: Performance: 75.029 0.320 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (465 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (360 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78425,20 +78492,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 13.3%. -81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.4%. +81: Average load imbalance: 10.9%. +81: The balanceable part of the MD step is 8%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.9%. 81: 81: -81: NOTE: 49 % of the run time was spent communicating energies, +81: NOTE: 37 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.875 0.469 399.9 +81: Time: 0.114 0.029 399.4 81: (ns/day) (hour/ns) -81: Performance: 3.869 6.203 +81: Performance: 63.370 0.379 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (477 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (34 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78457,10 +78524,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (4091 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (1326 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (4162 ms total) +81: [==========] 19 tests from 1 test suite ran. (1340 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78475,7 +78542,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 4.18 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.35 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -78533,9 +78600,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.688 0.689 100.0 +82: Time: 0.016 0.016 99.8 82: (ns/day) (hour/ns) -82: Performance: 2.133 11.251 +82: Performance: 90.489 0.265 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78583,9 +78650,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.456 0.456 100.0 +82: Time: 0.011 0.011 99.8 82: (ns/day) (hour/ns) -82: Performance: 3.220 7.453 +82: Performance: 137.070 0.175 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78648,9 +78715,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.483 0.483 100.0 +82: Time: 0.010 0.010 99.8 82: (ns/day) (hour/ns) -82: Performance: 3.042 7.890 +82: Performance: 152.550 0.157 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78709,9 +78776,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.622 0.622 100.0 +82: Time: 0.016 0.016 99.9 82: (ns/day) (hour/ns) -82: Performance: 2.360 10.170 +82: Performance: 93.773 0.256 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78770,9 +78837,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.532 0.532 100.0 +82: Time: 0.013 0.013 99.8 82: (ns/day) (hour/ns) -82: Performance: 2.760 8.695 +82: Performance: 116.986 0.205 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78831,18 +78898,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.031 0.031 99.9 +82: Time: 0.014 0.014 99.8 82: (ns/day) (hour/ns) -82: Performance: 47.542 0.505 +82: Performance: 108.075 0.222 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3225 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (3225 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (98 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (98 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (3251 ms total) +82: [==========] 1 test from 1 test suite ran. (108 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 3.27 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.12 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -78905,18 +78972,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.9%. -83: The balanceable part of the MD step is 57%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.1%. +83: Average load imbalance: 2.1%. +83: The balanceable part of the MD step is 48%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.0%. 83: 83: -83: NOTE: 50 % of the run time was spent communicating energies, +83: NOTE: 49 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.802 0.901 200.0 +83: Time: 0.029 0.014 199.5 83: (ns/day) (hour/ns) -83: Performance: 1.631 14.719 +83: Performance: 102.565 0.234 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78969,18 +79036,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.3%. -83: The balanceable part of the MD step is 49%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.1%. +83: Average load imbalance: 3.6%. +83: The balanceable part of the MD step is 45%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.6%. 83: 83: -83: NOTE: 50 % of the run time was spent communicating energies, +83: NOTE: 48 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.260 0.630 200.0 +83: Time: 0.020 0.010 199.1 83: (ns/day) (hour/ns) -83: Performance: 2.331 10.297 +83: Performance: 145.911 0.164 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79047,19 +79114,20 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 4.0%. -83: The balanceable part of the MD step is 44%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.8%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 6.0%. +83: The balanceable part of the MD step is 36%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 2.2%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: 83: -83: NOTE: 49 % of the run time was spent communicating energies, +83: NOTE: 48 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.054 0.027 199.7 +83: Time: 0.021 0.010 199.2 83: (ns/day) (hour/ns) -83: Performance: 54.152 0.443 +83: Performance: 140.449 0.171 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79123,18 +79191,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 4.2%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.7%. +83: Average load imbalance: 2.2%. +83: The balanceable part of the MD step is 39%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.9%. 83: 83: 83: NOTE: 49 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.080 0.040 199.7 +83: Time: 0.026 0.013 199.3 83: (ns/day) (hour/ns) -83: Performance: 36.856 0.651 +83: Performance: 112.808 0.213 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79198,18 +79266,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.3%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. +83: Average load imbalance: 2.8%. +83: The balanceable part of the MD step is 39%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.1%. 83: 83: -83: NOTE: 50 % of the run time was spent communicating energies, +83: NOTE: 49 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.085 0.043 199.7 +83: Time: 0.040 0.020 199.7 83: (ns/day) (hour/ns) -83: Performance: 34.336 0.699 +83: Performance: 73.720 0.326 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79273,27 +79341,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 0.9%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.4%. +83: Average load imbalance: 1.3%. +83: The balanceable part of the MD step is 39%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: -83: NOTE: 50 % of the run time was spent communicating energies, +83: NOTE: 49 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.070 0.035 199.7 +83: Time: 0.048 0.024 199.7 83: (ns/day) (hour/ns) -83: Performance: 41.658 0.576 +83: Performance: 61.627 0.389 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1974 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (1974 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (132 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (132 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (2004 ms total) +83: [==========] 1 test from 1 test suite ran. (143 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 2.02 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.16 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -79351,9 +79419,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.032 99.8 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 45.825 0.524 +84: Performance: 97.863 0.245 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79401,9 +79469,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.8 +84: Time: 0.009 0.009 99.8 84: (ns/day) (hour/ns) -84: Performance: 70.964 0.338 +84: Performance: 158.938 0.151 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79461,9 +79529,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.227 0.227 100.0 +84: Time: 0.009 0.009 99.8 84: (ns/day) (hour/ns) -84: Performance: 6.460 3.715 +84: Performance: 172.069 0.139 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79522,9 +79590,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.106 0.106 99.9 +84: Time: 0.025 0.025 99.9 84: (ns/day) (hour/ns) -84: Performance: 13.855 1.732 +84: Performance: 59.862 0.401 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79583,9 +79651,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.032 99.9 +84: Time: 0.024 0.024 99.9 84: (ns/day) (hour/ns) -84: Performance: 46.121 0.520 +84: Performance: 60.489 0.397 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79644,12 +79712,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.045 0.045 99.9 +84: Time: 0.024 0.024 99.9 84: (ns/day) (hour/ns) -84: Performance: 32.286 0.743 +84: Performance: 60.675 0.396 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (554 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (154 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -79706,9 +79774,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.606 0.606 100.0 +84: Time: 0.014 0.014 99.8 84: (ns/day) (hour/ns) -84: Performance: 2.423 9.906 +84: Performance: 104.940 0.229 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79764,9 +79832,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.400 0.400 100.0 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 3.672 6.536 +84: Performance: 99.772 0.241 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79824,9 +79892,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.328 0.328 100.0 +84: Time: 0.017 0.017 99.9 84: (ns/day) (hour/ns) -84: Performance: 4.476 5.362 +84: Performance: 86.102 0.279 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79885,9 +79953,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.407 0.407 100.0 +84: Time: 0.025 0.025 99.9 84: (ns/day) (hour/ns) -84: Performance: 3.609 6.651 +84: Performance: 59.771 0.402 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -79946,9 +80014,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.515 0.516 100.0 +84: Time: 0.025 0.025 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.849 8.424 +84: Performance: 59.414 0.404 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -80007,12 +80075,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.036 99.9 +84: Time: 0.023 0.023 99.9 84: (ns/day) (hour/ns) -84: Performance: 40.269 0.596 +84: Performance: 63.600 0.377 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2487 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (172 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -80061,9 +80129,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.425 0.425 100.0 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 3.456 6.945 +84: Performance: 92.490 0.259 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80111,9 +80179,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.183 0.183 100.0 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 8.030 2.989 +84: Performance: 90.117 0.266 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80163,9 +80231,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.029 99.9 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 51.235 0.468 +84: Performance: 84.366 0.284 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80216,9 +80284,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.036 99.9 +84: Time: 0.014 0.014 99.8 84: (ns/day) (hour/ns) -84: Performance: 40.470 0.593 +84: Performance: 104.981 0.229 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80269,9 +80337,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.045 0.045 99.9 +84: Time: 0.023 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 32.624 0.736 +84: Performance: 62.440 0.384 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80322,12 +80390,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.036 99.9 +84: Time: 0.025 0.025 99.9 84: (ns/day) (hour/ns) -84: Performance: 41.009 0.585 +84: Performance: 58.485 0.410 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (818 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (174 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -80376,9 +80444,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.033 99.9 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 45.115 0.532 +84: Performance: 102.300 0.235 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80426,9 +80494,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.028 99.9 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 52.856 0.454 +84: Performance: 96.563 0.249 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80478,9 +80546,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.026 99.7 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 57.526 0.417 +84: Performance: 84.813 0.283 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80531,9 +80599,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.037 0.037 99.9 +84: Time: 0.024 0.024 99.9 84: (ns/day) (hour/ns) -84: Performance: 40.028 0.600 +84: Performance: 61.748 0.389 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80584,9 +80652,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.028 99.9 +84: Time: 0.024 0.024 99.9 84: (ns/day) (hour/ns) -84: Performance: 51.616 0.465 +84: Performance: 61.311 0.391 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80637,12 +80705,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.070 0.070 99.9 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 21.003 1.143 +84: Performance: 62.192 0.386 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (299 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (172 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -80687,9 +80755,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.286 0.286 100.0 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 5.127 4.681 +84: Performance: 96.178 0.250 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80733,9 +80801,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.9 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 70.395 0.341 +84: Performance: 96.528 0.249 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80789,9 +80857,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.8 +84: Time: 0.019 0.019 99.8 84: (ns/day) (hour/ns) -84: Performance: 96.883 0.248 +84: Performance: 76.160 0.315 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80846,9 +80914,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.147 0.147 100.0 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 9.964 2.409 +84: Performance: 61.423 0.391 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80903,9 +80971,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.035 99.9 +84: Time: 0.024 0.024 99.9 84: (ns/day) (hour/ns) -84: Performance: 41.906 0.573 +84: Performance: 62.277 0.385 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80960,12 +81028,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.029 99.8 +84: Time: 0.023 0.023 99.8 84: (ns/day) (hour/ns) -84: Performance: 50.013 0.480 +84: Performance: 62.962 0.381 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (634 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (170 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -81018,9 +81086,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.038 99.9 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 38.543 0.623 +84: Performance: 91.599 0.262 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81072,9 +81140,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.027 99.8 +84: Time: 0.013 0.013 99.8 84: (ns/day) (hour/ns) -84: Performance: 54.491 0.440 +84: Performance: 117.095 0.205 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81128,9 +81196,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.025 99.9 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 59.113 0.406 +84: Performance: 104.984 0.229 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81185,9 +81253,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.894 0.894 100.0 +84: Time: 0.034 0.034 99.9 84: (ns/day) (hour/ns) -84: Performance: 1.643 14.607 +84: Performance: 43.372 0.553 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81242,9 +81310,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.852 0.852 100.0 +84: Time: 0.037 0.037 99.9 84: (ns/day) (hour/ns) -84: Performance: 1.724 13.925 +84: Performance: 39.906 0.601 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81299,12 +81367,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.550 0.550 100.0 +84: Time: 0.030 0.030 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.671 8.986 +84: Performance: 49.288 0.487 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2737 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (180 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -81349,9 +81417,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.163 0.163 100.0 +84: Time: 0.025 0.025 99.8 84: (ns/day) (hour/ns) -84: Performance: 8.988 2.670 +84: Performance: 57.829 0.415 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81395,9 +81463,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.022 99.9 +84: Time: 0.024 0.024 99.9 84: (ns/day) (hour/ns) -84: Performance: 66.374 0.362 +84: Performance: 60.977 0.394 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81443,9 +81511,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.040 99.9 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 36.411 0.659 +84: Performance: 85.329 0.281 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81492,9 +81560,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.040 99.9 +84: Time: 0.019 0.019 99.7 84: (ns/day) (hour/ns) -84: Performance: 36.655 0.655 +84: Performance: 77.282 0.311 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81541,9 +81609,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.022 99.7 +84: Time: 0.028 0.028 99.9 84: (ns/day) (hour/ns) -84: Performance: 66.927 0.359 +84: Performance: 53.260 0.451 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81590,12 +81658,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.037 0.037 99.8 +84: Time: 0.034 0.034 99.9 84: (ns/day) (hour/ns) -84: Performance: 39.904 0.601 +84: Performance: 43.523 0.551 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (408 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (173 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -81640,9 +81708,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.455 0.456 100.0 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 3.224 7.443 +84: Performance: 101.023 0.238 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81686,9 +81754,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.353 0.353 100.0 +84: Time: 0.183 0.183 100.0 84: (ns/day) (hour/ns) -84: Performance: 4.158 5.772 +84: Performance: 8.039 2.985 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81734,9 +81802,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.374 0.374 100.0 +84: Time: 0.058 0.058 99.9 84: (ns/day) (hour/ns) -84: Performance: 3.922 6.119 +84: Performance: 25.135 0.955 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81783,9 +81851,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.037 0.037 99.9 +84: Time: 0.046 0.046 99.9 84: (ns/day) (hour/ns) -84: Performance: 39.524 0.607 +84: Performance: 32.227 0.745 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81832,9 +81900,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.039 99.9 +84: Time: 0.029 0.029 99.9 84: (ns/day) (hour/ns) -84: Performance: 37.296 0.643 +84: Performance: 50.830 0.472 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81881,12 +81949,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.093 0.093 100.0 +84: Time: 0.028 0.028 99.9 84: (ns/day) (hour/ns) -84: Performance: 15.722 1.526 +84: Performance: 52.125 0.460 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1447 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (431 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -81936,9 +82004,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.038 99.9 +84: Time: 0.032 0.032 99.9 84: (ns/day) (hour/ns) -84: Performance: 38.583 0.622 +84: Performance: 45.287 0.530 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81987,9 +82055,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.032 99.9 +84: Time: 0.017 0.018 99.8 84: (ns/day) (hour/ns) -84: Performance: 46.348 0.518 +84: Performance: 83.782 0.286 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82048,9 +82116,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.030 99.8 +84: Time: 0.022 0.022 99.8 84: (ns/day) (hour/ns) -84: Performance: 49.319 0.487 +84: Performance: 66.308 0.362 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82110,9 +82178,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.489 1.489 100.0 +84: Time: 0.046 0.046 99.9 84: (ns/day) (hour/ns) -84: Performance: 0.987 24.327 +84: Performance: 31.716 0.757 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82172,9 +82240,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.084 0.084 99.9 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 17.487 1.372 +84: Performance: 99.820 0.240 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82234,12 +82302,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.032 99.9 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 45.380 0.529 +84: Performance: 88.565 0.271 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1761 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (171 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -82297,9 +82365,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.026 99.7 +84: Time: 0.060 0.060 99.9 84: (ns/day) (hour/ns) -84: Performance: 57.260 0.419 +84: Performance: 24.656 0.973 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82356,9 +82424,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.184 0.184 100.0 +84: Time: 0.039 0.039 99.9 84: (ns/day) (hour/ns) -84: Performance: 7.970 3.011 +84: Performance: 37.616 0.638 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82417,9 +82485,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.030 99.8 +84: Time: 0.034 0.034 99.9 84: (ns/day) (hour/ns) -84: Performance: 49.002 0.490 +84: Performance: 42.576 0.564 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82479,9 +82547,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.035 99.8 +84: Time: 0.054 0.054 99.9 84: (ns/day) (hour/ns) -84: Performance: 41.391 0.580 +84: Performance: 27.066 0.887 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82541,9 +82609,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.039 99.9 +84: Time: 0.060 0.060 99.9 84: (ns/day) (hour/ns) -84: Performance: 37.341 0.643 +84: Performance: 24.373 0.985 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82603,12 +82671,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.040 99.9 +84: Time: 0.042 0.042 99.9 84: (ns/day) (hour/ns) -84: Performance: 36.928 0.650 +84: Performance: 34.564 0.694 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (433 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (312 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -82658,9 +82726,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.034 99.9 +84: Time: 0.030 0.031 99.9 84: (ns/day) (hour/ns) -84: Performance: 43.787 0.548 +84: Performance: 48.127 0.499 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82709,9 +82777,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.023 99.8 +84: Time: 0.011 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 62.536 0.384 +84: Performance: 127.477 0.188 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82762,9 +82830,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.018 99.8 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 80.098 0.300 +84: Performance: 116.019 0.207 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82816,9 +82884,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.170 0.171 100.0 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 8.613 2.786 +84: Performance: 97.620 0.246 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82870,9 +82938,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.034 99.9 +84: Time: 0.018 0.018 99.8 84: (ns/day) (hour/ns) -84: Performance: 43.719 0.549 +84: Performance: 83.356 0.288 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82924,12 +82992,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.7 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 71.660 0.335 +84: Performance: 96.333 0.249 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (397 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (124 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -82979,9 +83047,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.033 99.8 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 44.459 0.540 +84: Performance: 90.251 0.266 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83030,9 +83098,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.078 0.078 99.9 +84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) -84: Performance: 18.772 1.279 +84: Performance: 167.937 0.143 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83083,9 +83151,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.029 99.8 +84: Time: 0.010 0.010 99.8 84: (ns/day) (hour/ns) -84: Performance: 50.300 0.477 +84: Performance: 151.381 0.159 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83137,9 +83205,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.035 99.9 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 42.379 0.566 +84: Performance: 99.469 0.241 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83191,9 +83259,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.027 99.8 +84: Time: 0.024 0.024 99.9 84: (ns/day) (hour/ns) -84: Performance: 53.609 0.448 +84: Performance: 61.412 0.391 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83245,12 +83313,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.039 99.9 +84: Time: 0.023 0.023 99.9 84: (ns/day) (hour/ns) -84: Performance: 37.222 0.645 +84: Performance: 62.961 0.381 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (319 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (139 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -83295,9 +83363,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.034 99.9 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 43.125 0.557 +84: Performance: 89.650 0.268 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83341,9 +83409,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.8 +84: Time: 0.015 0.015 99.9 84: (ns/day) (hour/ns) -84: Performance: 70.572 0.340 +84: Performance: 98.117 0.245 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83397,9 +83465,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.9 +84: Time: 0.018 0.018 99.9 84: (ns/day) (hour/ns) -84: Performance: 68.667 0.350 +84: Performance: 83.201 0.288 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83454,9 +83522,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.041 0.041 99.9 +84: Time: 0.028 0.029 99.9 84: (ns/day) (hour/ns) -84: Performance: 35.488 0.676 +84: Performance: 51.507 0.466 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83511,9 +83579,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.060 0.060 99.9 +84: Time: 0.039 0.039 99.9 84: (ns/day) (hour/ns) -84: Performance: 24.364 0.985 +84: Performance: 37.557 0.639 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83568,12 +83636,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.039 99.9 +84: Time: 0.015 0.015 99.9 84: (ns/day) (hour/ns) -84: Performance: 37.751 0.636 +84: Performance: 99.903 0.240 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (278 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (153 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -83626,9 +83694,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.034 99.9 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 43.071 0.557 +84: Performance: 92.450 0.260 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83680,9 +83748,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.025 99.8 +84: Time: 0.017 0.017 99.7 84: (ns/day) (hour/ns) -84: Performance: 57.910 0.414 +84: Performance: 87.608 0.274 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83736,9 +83804,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.071 0.071 99.9 +84: Time: 0.018 0.018 99.8 84: (ns/day) (hour/ns) -84: Performance: 20.568 1.167 +84: Performance: 83.708 0.287 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83793,9 +83861,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.081 0.081 100.0 +84: Time: 0.023 0.023 99.9 84: (ns/day) (hour/ns) -84: Performance: 18.046 1.330 +84: Performance: 62.891 0.382 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83850,9 +83918,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.057 0.057 99.9 +84: Time: 0.041 0.041 99.9 84: (ns/day) (hour/ns) -84: Performance: 25.767 0.931 +84: Performance: 35.841 0.670 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83907,12 +83975,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.069 0.069 99.9 +84: Time: 0.018 0.018 99.8 84: (ns/day) (hour/ns) -84: Performance: 21.243 1.130 +84: Performance: 79.758 0.301 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (438 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (174 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -83957,9 +84025,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.026 99.8 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 56.685 0.423 +84: Performance: 90.764 0.264 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84003,9 +84071,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.028 99.8 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 53.361 0.450 +84: Performance: 97.235 0.247 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84051,9 +84119,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.025 99.8 +84: Time: 0.018 0.018 99.8 84: (ns/day) (hour/ns) -84: Performance: 58.079 0.413 +84: Performance: 81.887 0.293 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84100,9 +84168,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.039 99.9 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 37.554 0.639 +84: Performance: 60.748 0.395 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84149,9 +84217,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.035 99.9 +84: Time: 0.023 0.023 99.9 84: (ns/day) (hour/ns) -84: Performance: 42.465 0.565 +84: Performance: 64.311 0.373 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84198,12 +84266,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.133 0.133 100.0 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 11.020 2.178 +84: Performance: 61.871 0.388 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (355 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (174 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -84248,9 +84316,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.029 99.8 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 49.910 0.481 +84: Performance: 108.297 0.222 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84294,9 +84362,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.030 99.8 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 48.974 0.490 +84: Performance: 111.828 0.215 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84342,9 +84410,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.8 +84: Time: 0.017 0.017 99.7 84: (ns/day) (hour/ns) -84: Performance: 73.893 0.325 +84: Performance: 85.936 0.279 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84391,9 +84459,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.041 0.041 99.9 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 35.533 0.675 +84: Performance: 60.677 0.396 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84440,9 +84508,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.033 99.9 +84: Time: 0.025 0.025 99.9 84: (ns/day) (hour/ns) -84: Performance: 43.957 0.546 +84: Performance: 58.589 0.410 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84489,12 +84557,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.038 99.9 +84: Time: 0.024 0.024 99.9 84: (ns/day) (hour/ns) -84: Performance: 38.359 0.626 +84: Performance: 61.111 0.393 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (294 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (176 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -84543,9 +84611,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.042 0.042 100.0 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 34.678 0.692 +84: Performance: 93.936 0.255 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84593,9 +84661,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.029 99.9 +84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) -84: Performance: 50.024 0.480 +84: Performance: 128.461 0.187 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84653,9 +84721,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.027 99.9 +84: Time: 0.015 0.015 99.8 84: (ns/day) (hour/ns) -84: Performance: 54.232 0.443 +84: Performance: 101.007 0.238 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84714,9 +84782,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.603 0.603 100.0 +84: Time: 0.031 0.032 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.434 9.861 +84: Performance: 46.626 0.515 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84775,9 +84843,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.086 0.086 100.0 +84: Time: 0.037 0.037 99.9 84: (ns/day) (hour/ns) -84: Performance: 17.045 1.408 +84: Performance: 39.392 0.609 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84836,12 +84904,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.046 0.046 99.9 +84: Time: 0.030 0.030 99.9 84: (ns/day) (hour/ns) -84: Performance: 31.850 0.754 +84: Performance: 49.264 0.487 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (921 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (188 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -84898,9 +84966,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 100.0 +84: Time: 0.021 0.021 99.9 84: (ns/day) (hour/ns) -84: Performance: 27.801 0.863 +84: Performance: 68.885 0.348 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84956,9 +85024,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.035 99.9 +84: Time: 0.023 0.023 99.9 84: (ns/day) (hour/ns) -84: Performance: 41.497 0.578 +84: Performance: 63.031 0.381 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85016,9 +85084,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.054 0.054 99.9 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 27.419 0.875 +84: Performance: 61.611 0.390 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85077,9 +85145,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.048 0.048 99.9 +84: Time: 0.030 0.030 99.9 84: (ns/day) (hour/ns) -84: Performance: 30.499 0.787 +84: Performance: 49.223 0.488 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85138,9 +85206,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.054 0.054 99.9 +84: Time: 0.031 0.031 99.9 84: (ns/day) (hour/ns) -84: Performance: 27.108 0.885 +84: Performance: 46.949 0.511 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85199,12 +85267,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.058 0.058 99.9 +84: Time: 0.030 0.030 99.9 84: (ns/day) (hour/ns) -84: Performance: 25.331 0.947 +84: Performance: 49.282 0.487 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (420 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (209 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -85253,9 +85321,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.047 0.047 100.0 +84: Time: 0.021 0.021 99.9 84: (ns/day) (hour/ns) -84: Performance: 31.057 0.773 +84: Performance: 70.037 0.343 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85303,9 +85371,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.040 100.0 +84: Time: 0.021 0.021 99.9 84: (ns/day) (hour/ns) -84: Performance: 37.019 0.648 +84: Performance: 69.367 0.346 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85355,9 +85423,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.039 100.0 +84: Time: 0.023 0.023 99.8 84: (ns/day) (hour/ns) -84: Performance: 37.652 0.637 +84: Performance: 63.315 0.379 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85408,9 +85476,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.077 0.078 99.9 +84: Time: 0.030 0.030 99.9 84: (ns/day) (hour/ns) -84: Performance: 18.942 1.267 +84: Performance: 49.109 0.489 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85461,9 +85529,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.056 0.056 99.9 +84: Time: 0.029 0.029 99.9 84: (ns/day) (hour/ns) -84: Performance: 26.066 0.921 +84: Performance: 50.739 0.473 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85514,12 +85582,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.063 0.063 99.9 +84: Time: 0.029 0.029 99.9 84: (ns/day) (hour/ns) -84: Performance: 23.240 1.033 +84: Performance: 49.845 0.481 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (390 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (209 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -85564,9 +85632,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.054 0.054 99.9 +84: Time: 0.022 0.022 99.7 84: (ns/day) (hour/ns) -84: Performance: 27.346 0.878 +84: Performance: 68.024 0.353 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85610,9 +85678,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.034 99.8 +84: Time: 0.012 0.012 99.7 84: (ns/day) (hour/ns) -84: Performance: 42.724 0.562 +84: Performance: 120.160 0.200 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85666,9 +85734,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.028 99.4 +84: Time: 0.019 0.019 99.7 84: (ns/day) (hour/ns) -84: Performance: 53.235 0.451 +84: Performance: 77.010 0.312 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85723,9 +85791,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.050 0.050 99.8 +84: Time: 0.033 0.033 99.8 84: (ns/day) (hour/ns) -84: Performance: 29.161 0.823 +84: Performance: 44.125 0.544 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85780,9 +85848,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 99.9 +84: Time: 0.034 0.034 99.9 84: (ns/day) (hour/ns) -84: Performance: 27.917 0.860 +84: Performance: 43.638 0.550 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85837,12 +85905,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 99.9 +84: Time: 0.031 0.031 99.8 84: (ns/day) (hour/ns) -84: Performance: 27.812 0.863 +84: Performance: 46.755 0.513 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (350 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (178 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -85895,9 +85963,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.042 0.042 99.9 +84: Time: 0.021 0.021 99.8 84: (ns/day) (hour/ns) -84: Performance: 35.242 0.681 +84: Performance: 70.478 0.341 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85949,9 +86017,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.041 0.041 99.8 +84: Time: 0.020 0.021 99.8 84: (ns/day) (hour/ns) -84: Performance: 35.758 0.671 +84: Performance: 71.552 0.335 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86005,9 +86073,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.037 0.037 99.8 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 39.517 0.607 +84: Performance: 62.377 0.385 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86062,9 +86130,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.631 0.631 100.0 +84: Time: 0.030 0.030 99.8 84: (ns/day) (hour/ns) -84: Performance: 2.326 10.319 +84: Performance: 49.157 0.488 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86119,9 +86187,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.966 0.966 100.0 +84: Time: 0.030 0.030 99.8 84: (ns/day) (hour/ns) -84: Performance: 1.520 15.785 +84: Performance: 48.197 0.498 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86176,12 +86244,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.053 1.053 100.0 +84: Time: 0.030 0.030 99.8 84: (ns/day) (hour/ns) -84: Performance: 1.395 17.205 +84: Performance: 49.674 0.483 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (3053 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (210 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -86226,9 +86294,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.009 1.009 100.0 +84: Time: 0.020 0.020 99.7 84: (ns/day) (hour/ns) -84: Performance: 1.455 16.491 +84: Performance: 74.801 0.321 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86272,9 +86340,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.913 0.913 100.0 +84: Time: 0.031 0.031 99.8 84: (ns/day) (hour/ns) -84: Performance: 1.608 14.926 +84: Performance: 46.910 0.512 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86320,9 +86388,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.799 0.799 100.0 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 1.838 13.057 +84: Performance: 106.897 0.225 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86369,9 +86437,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.924 1.924 100.0 +84: Time: 0.030 0.030 99.8 84: (ns/day) (hour/ns) -84: Performance: 0.764 31.432 +84: Performance: 48.573 0.494 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86418,9 +86486,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.485 1.485 100.0 +84: Time: 0.030 0.030 99.8 84: (ns/day) (hour/ns) -84: Performance: 0.989 24.271 +84: Performance: 48.716 0.493 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86467,12 +86535,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.798 0.798 100.0 +84: Time: 0.029 0.030 99.8 84: (ns/day) (hour/ns) -84: Performance: 1.840 13.043 +84: Performance: 49.699 0.483 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (7687 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (209 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -86517,9 +86585,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.693 0.694 100.0 +84: Time: 0.020 0.020 99.7 84: (ns/day) (hour/ns) -84: Performance: 2.118 11.332 +84: Performance: 73.740 0.325 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86563,9 +86631,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.612 0.612 100.0 +84: Time: 0.019 0.019 99.7 84: (ns/day) (hour/ns) -84: Performance: 2.398 10.006 +84: Performance: 75.533 0.318 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86619,9 +86687,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.677 0.677 100.0 +84: Time: 0.023 0.023 99.8 84: (ns/day) (hour/ns) -84: Performance: 2.171 11.057 +84: Performance: 62.905 0.382 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86676,9 +86744,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.473 0.473 100.0 +84: Time: 0.031 0.031 99.8 84: (ns/day) (hour/ns) -84: Performance: 3.107 7.724 +84: Performance: 46.724 0.514 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86733,9 +86801,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.072 0.072 99.9 +84: Time: 0.031 0.031 99.8 84: (ns/day) (hour/ns) -84: Performance: 20.468 1.173 +84: Performance: 46.910 0.512 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86790,12 +86858,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.045 0.045 99.9 +84: Time: 0.031 0.031 99.8 84: (ns/day) (hour/ns) -84: Performance: 32.727 0.733 +84: Performance: 47.233 0.508 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (2846 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (190 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -86850,9 +86918,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.052 0.052 99.9 +84: Time: 0.025 0.025 99.8 84: (ns/day) (hour/ns) -84: Performance: 28.028 0.856 +84: Performance: 58.610 0.409 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86906,9 +86974,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.047 0.047 99.9 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 31.313 0.766 +84: Performance: 85.895 0.279 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86972,9 +87040,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.289 0.289 100.0 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 5.077 4.727 +84: Performance: 61.133 0.393 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87039,9 +87107,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.587 0.587 100.0 +84: Time: 0.066 0.066 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.500 9.599 +84: Performance: 22.394 1.072 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87106,9 +87174,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.088 0.089 99.9 +84: Time: 0.030 0.030 99.8 84: (ns/day) (hour/ns) -84: Performance: 16.596 1.446 +84: Performance: 48.350 0.496 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87173,12 +87241,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.055 0.055 99.9 +84: Time: 0.030 0.030 99.8 84: (ns/day) (hour/ns) -84: Performance: 26.504 0.906 +84: Performance: 48.757 0.492 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (1350 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (245 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -87223,9 +87291,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 99.9 +84: Time: 0.020 0.021 99.7 84: (ns/day) (hour/ns) -84: Performance: 27.821 0.863 +84: Performance: 71.573 0.335 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87269,9 +87337,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.040 99.8 +84: Time: 0.021 0.021 99.7 84: (ns/day) (hour/ns) -84: Performance: 36.479 0.658 +84: Performance: 69.702 0.344 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87317,9 +87385,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.040 99.8 +84: Time: 0.028 0.028 99.8 84: (ns/day) (hour/ns) -84: Performance: 36.272 0.662 +84: Performance: 52.521 0.457 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87366,9 +87434,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 99.9 +84: Time: 0.034 0.034 99.8 84: (ns/day) (hour/ns) -84: Performance: 27.732 0.865 +84: Performance: 43.528 0.551 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87415,9 +87483,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.058 0.058 99.9 +84: Time: 0.031 0.031 99.7 84: (ns/day) (hour/ns) -84: Performance: 25.201 0.952 +84: Performance: 47.057 0.510 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87464,18 +87532,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.072 0.072 99.9 +84: Time: 0.030 0.030 99.8 84: (ns/day) (hour/ns) -84: Performance: 20.262 1.184 +84: Performance: 48.754 0.492 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (419 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (31107 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (209 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4910 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (31133 ms total) +84: [==========] 25 tests from 1 test suite ran. (4920 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 31.15 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 4.93 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -87538,18 +87606,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 0.6%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.082 0.041 199.6 +85: Time: 0.034 0.017 199.4 85: (ns/day) (hour/ns) -85: Performance: 35.949 0.668 +85: Performance: 86.667 0.277 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87601,19 +87669,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.2%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.055 0.028 199.7 +85: Time: 0.022 0.011 199.2 85: (ns/day) (hour/ns) -85: Performance: 53.238 0.451 +85: Performance: 135.630 0.177 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87675,20 +87744,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.3%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.6%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 33%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.056 0.028 199.7 +85: Time: 0.026 0.013 199.3 85: (ns/day) (hour/ns) -85: Performance: 52.455 0.458 +85: Performance: 113.653 0.211 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87752,19 +87820,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.3%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.2%. +85: Average load imbalance: 7.1%. +85: The balanceable part of the MD step is 33%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.4%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.085 0.043 199.8 +85: Time: 0.041 0.021 199.5 85: (ns/day) (hour/ns) -85: Performance: 34.369 0.698 +85: Performance: 71.126 0.337 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87828,18 +87896,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 2.9%. +85: The balanceable part of the MD step is 30%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.088 0.044 199.8 +85: Time: 0.048 0.024 199.6 85: (ns/day) (hour/ns) -85: Performance: 33.361 0.719 +85: Performance: 60.573 0.396 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87902,22 +87970,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.7%. +85: The balanceable part of the MD step is 31%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.118 0.059 199.8 +85: Time: 0.046 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 24.878 0.965 +85: Performance: 63.565 0.378 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (354 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (155 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -87979,18 +88048,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.2%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.076 0.038 199.6 +85: Time: 0.038 0.019 199.6 85: (ns/day) (hour/ns) -85: Performance: 38.769 0.619 +85: Performance: 77.485 0.310 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88051,18 +88120,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.8%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 2.9%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.074 0.037 199.7 +85: Time: 0.025 0.013 199.1 85: (ns/day) (hour/ns) -85: Performance: 39.508 0.607 +85: Performance: 116.112 0.207 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88124,20 +88193,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.8%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.3%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.053 0.026 199.6 +85: Time: 0.034 0.017 199.5 85: (ns/day) (hour/ns) -85: Performance: 55.753 0.430 +85: Performance: 85.430 0.281 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88200,19 +88268,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.7%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.979 0.490 200.0 +85: Time: 0.045 0.022 199.5 85: (ns/day) (hour/ns) -85: Performance: 3.000 8.001 +85: Performance: 65.657 0.366 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88275,20 +88344,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.0%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.683 0.342 200.0 +85: Time: 0.046 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 4.299 5.583 +85: Performance: 63.080 0.380 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88352,22 +88420,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.9%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Average load imbalance: 6.4%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.6%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.084 0.042 199.7 +85: Time: 0.060 0.030 199.7 85: (ns/day) (hour/ns) -85: Performance: 34.741 0.691 +85: Performance: 49.060 0.489 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1071 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (176 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -88421,18 +88489,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.0%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 0.7%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.066 0.033 199.7 +85: Time: 0.033 0.017 199.3 85: (ns/day) (hour/ns) -85: Performance: 44.371 0.541 +85: Performance: 88.774 0.270 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88485,9 +88553,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.6%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.6%. +85: Average load imbalance: 4.3%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.0%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -88495,9 +88563,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.074 0.037 199.7 +85: Time: 0.023 0.012 199.0 85: (ns/day) (hour/ns) -85: Performance: 39.710 0.604 +85: Performance: 127.242 0.189 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88552,18 +88620,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 2.7%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.100 0.050 199.8 +85: Time: 0.039 0.020 199.6 85: (ns/day) (hour/ns) -85: Performance: 29.486 0.814 +85: Performance: 74.963 0.320 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88618,25 +88686,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 13.7%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.9%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 4.5%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: -85: NOTE: 5.9 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.084 0.042 199.7 +85: Time: 0.046 0.023 199.4 85: (ns/day) (hour/ns) -85: Performance: 34.890 0.688 +85: Performance: 63.630 0.377 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88692,9 +88754,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.1%. +85: Average load imbalance: 7.0%. 85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Part of the total run time spent waiting due to load imbalance: 2.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -88702,9 +88764,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.041 0.021 199.5 +85: Time: 0.047 0.024 199.6 85: (ns/day) (hour/ns) -85: Performance: 70.778 0.339 +85: Performance: 62.207 0.386 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88759,22 +88821,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.9%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.8%. +85: The balanceable part of the MD step is 37%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.9%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.072 0.036 199.7 +85: Time: 0.047 0.024 199.6 85: (ns/day) (hour/ns) -85: Performance: 40.978 0.586 +85: Performance: 61.964 0.387 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (319 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (175 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -88828,18 +88891,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.3%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 3.7%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.066 0.033 199.7 +85: Time: 0.038 0.019 199.5 85: (ns/day) (hour/ns) -85: Performance: 44.716 0.537 +85: Performance: 76.829 0.312 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88892,18 +88955,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. +85: Average load imbalance: 2.8%. 85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.053 0.027 199.6 +85: Time: 0.020 0.010 199.0 85: (ns/day) (hour/ns) -85: Performance: 55.307 0.434 +85: Performance: 148.111 0.162 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88958,18 +89021,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 6.2%. +85: The balanceable part of the MD step is 31%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.9%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.072 0.036 199.6 +85: Time: 0.038 0.019 199.5 85: (ns/day) (hour/ns) -85: Performance: 40.628 0.591 +85: Performance: 76.813 0.312 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89024,20 +89087,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.6%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.4%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.9%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.043 199.7 +85: Time: 0.049 0.025 199.3 85: (ns/day) (hour/ns) -85: Performance: 33.810 0.710 +85: Performance: 59.785 0.401 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89092,20 +89154,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.1%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.9%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.083 0.042 199.7 +85: Time: 0.046 0.023 199.5 85: (ns/day) (hour/ns) -85: Performance: 35.330 0.679 +85: Performance: 63.364 0.379 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89161,9 +89222,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.2%. -85: The balanceable part of the MD step is 34%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Average load imbalance: 5.6%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -89171,12 +89232,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.044 199.6 +85: Time: 0.052 0.026 199.6 85: (ns/day) (hour/ns) -85: Performance: 33.707 0.712 +85: Performance: 56.537 0.425 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (303 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (175 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -89227,9 +89288,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.052 0.026 199.5 +85: Time: 0.034 0.017 199.5 85: (ns/day) (hour/ns) -85: Performance: 56.069 0.428 +85: Performance: 86.296 0.278 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89279,9 +89340,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.041 0.021 199.6 +85: Time: 0.024 0.012 198.9 85: (ns/day) (hour/ns) -85: Performance: 71.442 0.336 +85: Performance: 121.335 0.198 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89337,13 +89398,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.076 0.038 199.8 +85: Time: 0.033 0.017 199.3 85: (ns/day) (hour/ns) -85: Performance: 38.523 0.623 +85: Performance: 87.480 0.274 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89400,13 +89461,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.081 0.041 199.8 +85: Time: 0.046 0.023 199.5 85: (ns/day) (hour/ns) -85: Performance: 36.204 0.663 +85: Performance: 63.393 0.379 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89463,13 +89524,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.040 199.8 +85: Time: 0.050 0.025 199.1 85: (ns/day) (hour/ns) -85: Performance: 37.088 0.647 +85: Performance: 58.403 0.411 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89526,16 +89587,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.098 0.049 199.8 +85: Time: 0.050 0.025 199.7 85: (ns/day) (hour/ns) -85: Performance: 29.986 0.800 +85: Performance: 58.582 0.410 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (310 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (176 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -89590,13 +89651,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.060 0.030 199.6 +85: Time: 0.031 0.016 199.5 85: (ns/day) (hour/ns) -85: Performance: 48.820 0.492 +85: Performance: 93.943 0.255 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89654,9 +89715,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.082 0.041 199.8 +85: Time: 0.044 0.022 199.6 85: (ns/day) (hour/ns) -85: Performance: 35.744 0.671 +85: Performance: 66.071 0.363 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89712,13 +89773,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.080 0.040 199.8 +85: Time: 0.031 0.016 199.5 85: (ns/day) (hour/ns) -85: Performance: 36.848 0.651 +85: Performance: 93.964 0.255 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89775,13 +89836,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.082 0.041 199.7 +85: Time: 0.047 0.023 199.7 85: (ns/day) (hour/ns) -85: Performance: 35.924 0.668 +85: Performance: 62.748 0.382 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89838,13 +89899,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.040 199.7 +85: Time: 0.046 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 36.925 0.650 +85: Performance: 63.764 0.376 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89905,12 +89966,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.205 0.103 199.9 +85: Time: 0.047 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 14.292 1.679 +85: Performance: 62.823 0.382 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (375 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (175 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -89961,9 +90022,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.066 0.033 199.7 +85: Time: 0.030 0.015 199.4 85: (ns/day) (hour/ns) -85: Performance: 44.522 0.539 +85: Performance: 98.205 0.244 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90013,9 +90074,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.050 0.025 199.7 +85: Time: 0.033 0.016 199.4 85: (ns/day) (hour/ns) -85: Performance: 58.657 0.409 +85: Performance: 89.435 0.268 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90067,9 +90128,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.059 0.029 199.7 +85: Time: 0.038 0.019 199.5 85: (ns/day) (hour/ns) -85: Performance: 50.074 0.479 +85: Performance: 77.656 0.309 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90122,9 +90183,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.050 0.025 199.5 +85: Time: 0.046 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 58.148 0.413 +85: Performance: 63.529 0.378 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90173,13 +90234,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.168 0.084 199.8 +85: Time: 0.050 0.025 199.6 85: (ns/day) (hour/ns) -85: Performance: 17.437 1.376 +85: Performance: 59.050 0.406 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90228,16 +90289,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.054 0.027 199.7 +85: Time: 0.049 0.025 199.6 85: (ns/day) (hour/ns) -85: Performance: 54.115 0.443 +85: Performance: 59.923 0.401 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (291 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (182 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -90284,13 +90345,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.051 0.026 199.5 +85: Time: 0.088 0.044 199.8 85: (ns/day) (hour/ns) -85: Performance: 57.403 0.418 +85: Performance: 33.522 0.716 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90340,9 +90401,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.060 0.030 199.6 +85: Time: 0.020 0.010 199.2 85: (ns/day) (hour/ns) -85: Performance: 48.755 0.492 +85: Performance: 147.251 0.163 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90394,9 +90455,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.062 0.031 199.6 +85: Time: 0.022 0.011 199.3 85: (ns/day) (hour/ns) -85: Performance: 47.644 0.504 +85: Performance: 133.994 0.179 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90445,13 +90506,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.071 0.035 199.7 +85: Time: 0.031 0.015 199.4 85: (ns/day) (hour/ns) -85: Performance: 41.511 0.578 +85: Performance: 95.161 0.252 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90504,9 +90565,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.123 0.061 199.8 +85: Time: 0.047 0.024 199.6 85: (ns/day) (hour/ns) -85: Performance: 23.941 1.002 +85: Performance: 61.898 0.388 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90555,16 +90616,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.057 0.029 199.6 +85: Time: 0.050 0.025 199.6 85: (ns/day) (hour/ns) -85: Performance: 51.193 0.469 +85: Performance: 58.112 0.413 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (290 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (169 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -90620,9 +90681,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.071 0.036 199.7 +85: Time: 0.030 0.015 199.4 85: (ns/day) (hour/ns) -85: Performance: 41.257 0.582 +85: Performance: 96.358 0.249 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90673,13 +90734,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.078 0.039 199.8 +85: Time: 0.041 0.021 199.6 85: (ns/day) (hour/ns) -85: Performance: 37.490 0.640 +85: Performance: 70.761 0.339 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90740,13 +90801,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.111 0.056 199.8 +85: Time: 0.037 0.019 199.2 85: (ns/day) (hour/ns) -85: Performance: 26.449 0.907 +85: Performance: 78.075 0.307 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90808,13 +90869,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.073 0.037 199.8 +85: Time: 0.048 0.024 199.2 85: (ns/day) (hour/ns) -85: Performance: 39.954 0.601 +85: Performance: 61.060 0.393 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90876,13 +90937,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.089 0.049 182.3 +85: Time: 0.091 0.046 199.8 85: (ns/day) (hour/ns) -85: Performance: 30.190 0.795 +85: Performance: 32.090 0.748 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90944,16 +91005,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.297 0.149 199.8 +85: Time: 0.035 0.017 199.6 85: (ns/day) (hour/ns) -85: Performance: 9.887 2.427 +85: Performance: 84.791 0.283 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (438 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (178 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -91017,9 +91078,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.066 0.033 199.7 +85: Time: 0.037 0.018 199.6 85: (ns/day) (hour/ns) -85: Performance: 44.777 0.536 +85: Performance: 79.629 0.301 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91082,9 +91143,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.056 0.028 199.4 +85: Time: 0.037 0.019 199.4 85: (ns/day) (hour/ns) -85: Performance: 52.258 0.459 +85: Performance: 78.233 0.307 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91149,9 +91210,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.065 0.032 199.5 +85: Time: 0.033 0.016 199.4 85: (ns/day) (hour/ns) -85: Performance: 45.273 0.530 +85: Performance: 89.669 0.268 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91213,13 +91274,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.064 0.032 199.6 +85: Time: 0.058 0.029 199.4 85: (ns/day) (hour/ns) -85: Performance: 45.848 0.523 +85: Performance: 50.445 0.476 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91285,9 +91346,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.096 0.048 199.7 +85: Time: 0.051 0.026 199.7 85: (ns/day) (hour/ns) -85: Performance: 30.504 0.787 +85: Performance: 57.459 0.418 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91349,16 +91410,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.061 0.030 199.6 +85: Time: 0.051 0.025 199.7 85: (ns/day) (hour/ns) -85: Performance: 48.162 0.498 +85: Performance: 57.915 0.414 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (287 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (174 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -91414,9 +91475,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.058 0.029 199.6 +85: Time: 0.030 0.015 199.5 85: (ns/day) (hour/ns) -85: Performance: 50.703 0.473 +85: Performance: 98.228 0.244 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91471,9 +91532,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.050 0.025 199.3 +85: Time: 0.029 0.015 199.6 85: (ns/day) (hour/ns) -85: Performance: 58.245 0.412 +85: Performance: 100.322 0.239 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91526,13 +91587,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.555 0.277 200.0 +85: Time: 0.052 0.026 199.6 85: (ns/day) (hour/ns) -85: Performance: 5.295 4.533 +85: Performance: 56.386 0.426 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91590,9 +91651,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.287 0.144 199.8 +85: Time: 0.045 0.022 199.5 85: (ns/day) (hour/ns) -85: Performance: 10.234 2.345 +85: Performance: 65.820 0.365 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91646,13 +91707,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.069 0.035 199.5 +85: Time: 0.047 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 42.559 0.564 +85: Performance: 62.689 0.383 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91710,12 +91771,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.072 0.036 199.5 +85: Time: 0.110 0.055 199.8 85: (ns/day) (hour/ns) -85: Performance: 40.622 0.591 +85: Performance: 26.794 0.896 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (688 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (199 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -91771,9 +91832,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.050 0.025 199.5 +85: Time: 0.029 0.015 199.1 85: (ns/day) (hour/ns) -85: Performance: 58.197 0.412 +85: Performance: 100.902 0.238 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91824,13 +91885,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.141 0.071 199.8 +85: Time: 0.020 0.010 199.1 85: (ns/day) (hour/ns) -85: Performance: 20.803 1.154 +85: Performance: 145.859 0.165 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91887,9 +91948,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.048 0.024 199.6 +85: Time: 0.021 0.010 199.1 85: (ns/day) (hour/ns) -85: Performance: 60.856 0.394 +85: Performance: 142.164 0.169 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91943,13 +92004,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.071 0.035 199.8 +85: Time: 0.043 0.022 199.6 85: (ns/day) (hour/ns) -85: Performance: 41.476 0.579 +85: Performance: 67.741 0.354 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -92007,9 +92068,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.090 0.045 199.8 +85: Time: 0.047 0.024 199.7 85: (ns/day) (hour/ns) -85: Performance: 32.653 0.735 +85: Performance: 61.907 0.388 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -92063,16 +92124,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.073 0.036 199.7 +85: Time: 0.049 0.025 199.7 85: (ns/day) (hour/ns) -85: Performance: 40.345 0.595 +85: Performance: 59.857 0.401 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (313 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (152 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -92123,9 +92184,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.071 0.035 199.8 +85: Time: 0.029 0.015 199.6 85: (ns/day) (hour/ns) -85: Performance: 41.430 0.579 +85: Performance: 100.129 0.240 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92175,9 +92236,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.047 0.023 199.4 +85: Time: 0.030 0.015 199.4 85: (ns/day) (hour/ns) -85: Performance: 62.850 0.382 +85: Performance: 96.890 0.248 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92237,9 +92298,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.052 0.026 199.7 +85: Time: 0.033 0.017 199.6 85: (ns/day) (hour/ns) -85: Performance: 56.833 0.422 +85: Performance: 87.828 0.273 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92300,9 +92361,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.039 199.6 +85: Time: 0.045 0.023 199.7 85: (ns/day) (hour/ns) -85: Performance: 37.343 0.643 +85: Performance: 64.556 0.372 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92363,9 +92424,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.080 0.040 199.7 +85: Time: 0.047 0.023 199.8 85: (ns/day) (hour/ns) -85: Performance: 36.853 0.651 +85: Performance: 62.973 0.381 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92426,12 +92487,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.081 0.041 199.8 +85: Time: 0.050 0.025 199.8 85: (ns/day) (hour/ns) -85: Performance: 36.214 0.663 +85: Performance: 58.156 0.413 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (277 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (175 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -92490,9 +92551,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.039 199.5 +85: Time: 0.034 0.017 199.6 85: (ns/day) (hour/ns) -85: Performance: 38.094 0.630 +85: Performance: 87.130 0.275 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92546,13 +92607,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.433 0.216 199.9 +85: Time: 0.026 0.013 199.6 85: (ns/day) (hour/ns) -85: Performance: 6.790 3.535 +85: Performance: 114.314 0.210 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92608,13 +92669,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.634 0.317 200.0 +85: Time: 0.036 0.018 199.6 85: (ns/day) (hour/ns) -85: Performance: 4.633 5.180 +85: Performance: 80.796 0.297 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92675,9 +92736,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.201 0.101 199.9 +85: Time: 0.071 0.036 199.7 85: (ns/day) (hour/ns) -85: Performance: 14.597 1.644 +85: Performance: 41.115 0.584 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92734,13 +92795,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.070 0.035 199.7 +85: Time: 0.036 0.018 199.5 85: (ns/day) (hour/ns) -85: Performance: 42.037 0.571 +85: Performance: 82.091 0.292 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92801,12 +92862,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.068 0.034 199.6 +85: Time: 0.088 0.044 199.8 85: (ns/day) (hour/ns) -85: Performance: 42.837 0.560 +85: Performance: 33.188 0.723 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (931 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (198 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -92857,9 +92918,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.052 0.026 199.5 +85: Time: 0.033 0.016 199.5 85: (ns/day) (hour/ns) -85: Performance: 56.586 0.424 +85: Performance: 90.136 0.266 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92905,13 +92966,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.242 0.121 199.9 +85: Time: 0.020 0.010 199.2 85: (ns/day) (hour/ns) -85: Performance: 12.156 1.974 +85: Performance: 149.938 0.160 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92963,9 +93024,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.046 0.023 199.6 +85: Time: 0.020 0.010 199.3 85: (ns/day) (hour/ns) -85: Performance: 64.081 0.375 +85: Performance: 144.099 0.167 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93014,13 +93075,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.070 0.035 199.8 +85: Time: 0.047 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 42.079 0.570 +85: Performance: 62.563 0.384 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93069,13 +93130,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.084 0.042 199.6 +85: Time: 0.045 0.022 199.6 85: (ns/day) (hour/ns) -85: Performance: 34.901 0.688 +85: Performance: 65.814 0.365 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93124,16 +93185,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.076 0.038 199.7 +85: Time: 0.050 0.025 199.6 85: (ns/day) (hour/ns) -85: Performance: 38.369 0.626 +85: Performance: 58.716 0.409 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (444 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (154 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -93180,13 +93241,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.288 0.144 199.9 +85: Time: 0.034 0.017 199.4 85: (ns/day) (hour/ns) -85: Performance: 10.211 2.350 +85: Performance: 86.238 0.278 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93236,9 +93297,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.045 0.023 199.4 +85: Time: 0.032 0.016 199.4 85: (ns/day) (hour/ns) -85: Performance: 64.625 0.371 +85: Performance: 92.176 0.260 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93290,9 +93351,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.050 0.025 199.6 +85: Time: 0.034 0.017 199.5 85: (ns/day) (hour/ns) -85: Performance: 59.198 0.405 +85: Performance: 85.383 0.281 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93345,9 +93406,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.067 0.034 199.7 +85: Time: 0.045 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 43.620 0.550 +85: Performance: 64.972 0.369 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93400,9 +93461,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.039 199.8 +85: Time: 0.046 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 37.242 0.644 +85: Performance: 63.109 0.380 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93451,16 +93512,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.141 0.071 199.9 +85: Time: 0.046 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 20.759 1.156 +85: Performance: 63.807 0.376 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (409 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (176 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -93514,15 +93575,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 2.7%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.053 0.027 198.9 +85: Time: 0.033 0.016 198.6 85: (ns/day) (hour/ns) -85: Performance: 55.225 0.435 +85: Performance: 89.302 0.269 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93575,15 +93636,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.050 0.025 199.2 +85: Time: 0.034 0.017 199.1 85: (ns/day) (hour/ns) -85: Performance: 58.574 0.410 +85: Performance: 85.035 0.282 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93645,16 +93706,17 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.3%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.8%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.051 0.025 199.0 +85: Time: 0.039 0.020 199.2 85: (ns/day) (hour/ns) -85: Performance: 57.811 0.415 +85: Performance: 74.494 0.322 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93718,21 +93780,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 15.4%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 6.4%. +85: Average load imbalance: 7.0%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 6.4 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.044 199.5 +85: Time: 0.066 0.033 199.5 85: (ns/day) (hour/ns) -85: Performance: 33.599 0.714 +85: Performance: 44.701 0.537 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93796,16 +93853,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.5%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.5%. +85: Average load imbalance: 7.4%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.0%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.403 0.202 199.9 +85: Time: 0.059 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 7.283 3.295 +85: Performance: 49.729 0.483 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93868,19 +93925,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.3%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.095 0.048 199.6 +85: Time: 0.059 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 30.826 0.779 +85: Performance: 49.715 0.483 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (533 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (194 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -93942,15 +94000,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.7%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.070 0.035 199.3 +85: Time: 0.044 0.022 199.0 85: (ns/day) (hour/ns) -85: Performance: 41.547 0.578 +85: Performance: 65.809 0.365 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94011,15 +94069,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.064 0.032 199.4 +85: Time: 0.039 0.020 198.8 85: (ns/day) (hour/ns) -85: Performance: 45.764 0.524 +85: Performance: 74.036 0.324 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94082,16 +94140,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.1%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.8%. +85: Average load imbalance: 4.0%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.104 0.052 199.6 +85: Time: 0.047 0.023 199.3 85: (ns/day) (hour/ns) -85: Performance: 28.287 0.848 +85: Performance: 62.524 0.384 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94154,16 +94212,17 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.7%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.9%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.089 0.045 199.4 +85: Time: 0.060 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 32.901 0.729 +85: Performance: 49.212 0.488 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94226,16 +94285,17 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.9%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.096 0.048 199.6 +85: Time: 0.059 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 30.422 0.789 +85: Performance: 49.411 0.486 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94298,19 +94358,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.6%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.254 0.127 199.8 +85: Time: 0.061 0.031 199.4 85: (ns/day) (hour/ns) -85: Performance: 11.559 2.076 +85: Performance: 47.808 0.502 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (509 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (211 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -94363,16 +94424,17 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 3.7%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.066 0.033 199.5 +85: Time: 0.045 0.023 199.2 85: (ns/day) (hour/ns) -85: Performance: 44.246 0.542 +85: Performance: 64.505 0.372 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94425,15 +94487,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.8%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.067 0.034 199.5 +85: Time: 0.037 0.018 199.1 85: (ns/day) (hour/ns) -85: Performance: 43.412 0.553 +85: Performance: 79.437 0.302 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94488,15 +94550,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. +85: Average load imbalance: 3.9%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Part of the total run time spent waiting due to load imbalance: 2.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.133 0.067 199.6 +85: Time: 0.046 0.023 199.3 85: (ns/day) (hour/ns) -85: Performance: 22.060 1.088 +85: Performance: 62.957 0.381 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94552,15 +94614,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. +85: Average load imbalance: 4.1%. 85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 2.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.207 0.104 199.7 +85: Time: 0.059 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 14.183 1.692 +85: Performance: 49.718 0.483 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94616,15 +94678,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. +85: Average load imbalance: 1.9%. 85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.044 199.6 +85: Time: 0.060 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 33.598 0.714 +85: Performance: 48.647 0.493 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94680,18 +94742,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.128 0.064 199.7 +85: Time: 0.060 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 22.986 1.044 +85: Performance: 49.137 0.488 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (422 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (212 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -94739,9 +94801,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.086 0.043 199.4 +85: Time: 0.048 0.024 199.0 85: (ns/day) (hour/ns) -85: Performance: 34.154 0.703 +85: Performance: 60.499 0.397 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94788,9 +94850,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.052 0.026 198.8 +85: Time: 0.022 0.011 198.4 85: (ns/day) (hour/ns) -85: Performance: 55.733 0.431 +85: Performance: 133.362 0.180 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94847,9 +94909,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.050 0.025 199.1 +85: Time: 0.034 0.017 198.9 85: (ns/day) (hour/ns) -85: Performance: 58.313 0.412 +85: Performance: 87.006 0.276 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94907,9 +94969,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.253 0.127 199.8 +85: Time: 0.065 0.033 199.3 85: (ns/day) (hour/ns) -85: Performance: 11.583 2.072 +85: Performance: 44.722 0.537 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -94967,9 +95029,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.076 0.038 199.5 +85: Time: 0.062 0.031 199.3 85: (ns/day) (hour/ns) -85: Performance: 38.687 0.620 +85: Performance: 46.841 0.512 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -95027,12 +95089,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.095 0.047 199.5 +85: Time: 0.059 0.030 199.3 85: (ns/day) (hour/ns) -85: Performance: 30.997 0.774 +85: Performance: 49.713 0.483 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (391 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (199 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -95088,9 +95150,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.140 0.070 199.7 +85: Time: 0.041 0.021 199.1 85: (ns/day) (hour/ns) -85: Performance: 20.996 1.143 +85: Performance: 70.758 0.339 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95145,9 +95207,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.063 0.032 199.0 +85: Time: 0.040 0.020 199.1 85: (ns/day) (hour/ns) -85: Performance: 46.252 0.519 +85: Performance: 73.718 0.326 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95204,9 +95266,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.040 199.5 +85: Time: 0.047 0.024 199.2 85: (ns/day) (hour/ns) -85: Performance: 37.007 0.649 +85: Performance: 62.363 0.385 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95264,9 +95326,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.113 0.057 199.2 +85: Time: 0.055 0.028 199.3 85: (ns/day) (hour/ns) -85: Performance: 25.956 0.925 +85: Performance: 52.958 0.453 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95324,9 +95386,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.059 0.030 198.9 +85: Time: 0.094 0.047 199.6 85: (ns/day) (hour/ns) -85: Performance: 49.395 0.486 +85: Performance: 31.191 0.769 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95384,12 +95446,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.109 0.055 199.5 +85: Time: 0.051 0.025 199.3 85: (ns/day) (hour/ns) -85: Performance: 26.877 0.893 +85: Performance: 57.854 0.415 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (380 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (211 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -95437,9 +95499,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.070 0.035 199.4 +85: Time: 0.046 0.023 198.9 85: (ns/day) (hour/ns) -85: Performance: 42.131 0.570 +85: Performance: 64.124 0.374 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95486,9 +95548,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.092 0.046 199.5 +85: Time: 0.038 0.019 199.0 85: (ns/day) (hour/ns) -85: Performance: 31.752 0.756 +85: Performance: 76.841 0.312 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95537,9 +95599,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.080 0.040 199.4 +85: Time: 0.045 0.023 199.2 85: (ns/day) (hour/ns) -85: Performance: 36.834 0.652 +85: Performance: 64.388 0.373 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95589,9 +95651,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.076 0.038 199.2 +85: Time: 0.059 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 38.708 0.620 +85: Performance: 49.421 0.486 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95641,9 +95703,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.082 0.041 199.3 +85: Time: 0.063 0.031 199.4 85: (ns/day) (hour/ns) -85: Performance: 35.903 0.668 +85: Performance: 46.739 0.513 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95693,12 +95755,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.118 0.059 199.6 +85: Time: 0.060 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 24.795 0.968 +85: Performance: 49.204 0.488 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (342 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (212 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -95746,9 +95808,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.103 0.052 199.6 +85: Time: 0.044 0.022 199.0 85: (ns/day) (hour/ns) -85: Performance: 28.368 0.846 +85: Performance: 66.045 0.363 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95795,9 +95857,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.078 0.039 199.2 +85: Time: 0.038 0.019 199.1 85: (ns/day) (hour/ns) -85: Performance: 37.492 0.640 +85: Performance: 77.684 0.309 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95854,9 +95916,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.045 0.023 198.9 +85: Time: 0.045 0.023 199.2 85: (ns/day) (hour/ns) -85: Performance: 64.561 0.372 +85: Performance: 64.664 0.371 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95914,9 +95976,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.113 0.057 199.4 +85: Time: 0.058 0.029 199.3 85: (ns/day) (hour/ns) -85: Performance: 25.920 0.926 +85: Performance: 50.467 0.476 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -95974,9 +96036,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.072 0.036 199.5 +85: Time: 0.059 0.030 199.4 85: (ns/day) (hour/ns) -85: Performance: 40.549 0.592 +85: Performance: 49.715 0.483 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -96034,12 +96096,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.104 0.052 199.6 +85: Time: 0.057 0.029 199.3 85: (ns/day) (hour/ns) -85: Performance: 28.163 0.852 +85: Performance: 51.247 0.468 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (351 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (211 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -96097,9 +96159,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.072 0.036 199.5 +85: Time: 0.054 0.027 199.1 85: (ns/day) (hour/ns) -85: Performance: 40.455 0.593 +85: Performance: 53.692 0.447 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96156,9 +96218,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.038 0.019 199.0 +85: Time: 0.037 0.019 198.6 85: (ns/day) (hour/ns) -85: Performance: 76.891 0.312 +85: Performance: 78.751 0.305 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96225,9 +96287,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.115 0.057 199.6 +85: Time: 0.050 0.025 199.1 85: (ns/day) (hour/ns) -85: Performance: 25.574 0.938 +85: Performance: 58.388 0.411 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96295,9 +96357,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.073 0.037 199.4 +85: Time: 0.058 0.029 199.3 85: (ns/day) (hour/ns) -85: Performance: 40.152 0.598 +85: Performance: 50.637 0.474 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96365,9 +96427,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.098 0.049 199.5 +85: Time: 0.061 0.031 199.2 85: (ns/day) (hour/ns) -85: Performance: 30.010 0.800 +85: Performance: 47.646 0.504 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96435,12 +96497,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.091 0.046 199.5 +85: Time: 0.058 0.029 199.2 85: (ns/day) (hour/ns) -85: Performance: 32.211 0.745 +85: Performance: 50.803 0.472 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (348 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (212 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -96488,9 +96550,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.603 0.302 199.9 +85: Time: 0.047 0.024 199.1 85: (ns/day) (hour/ns) -85: Performance: 4.869 4.929 +85: Performance: 62.178 0.386 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96537,9 +96599,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.039 199.3 +85: Time: 0.034 0.017 198.8 85: (ns/day) (hour/ns) -85: Performance: 38.111 0.630 +85: Performance: 87.119 0.275 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96588,9 +96650,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.057 0.029 199.3 +85: Time: 0.053 0.027 199.3 85: (ns/day) (hour/ns) -85: Performance: 50.999 0.471 +85: Performance: 55.389 0.433 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96640,9 +96702,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.095 0.048 199.4 +85: Time: 0.061 0.031 199.3 85: (ns/day) (hour/ns) -85: Performance: 30.803 0.779 +85: Performance: 47.622 0.504 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96692,9 +96754,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.100 0.050 199.6 +85: Time: 0.062 0.031 199.3 85: (ns/day) (hour/ns) -85: Performance: 29.337 0.818 +85: Performance: 47.561 0.505 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96744,18 +96806,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.084 0.042 199.4 +85: Time: 0.062 0.031 199.4 85: (ns/day) (hour/ns) -85: Performance: 35.022 0.685 +85: Performance: 47.184 0.509 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (621 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (11009 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (211 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4673 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (11030 ms total) +85: [==========] 25 tests from 1 test suite ran. (4683 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 11.04 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 4.69 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -96822,9 +96884,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.6 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 97.450 0.246 +86: Performance: 81.196 0.296 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96881,9 +96943,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.466 0.466 100.0 +86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) -86: Performance: 3.154 7.610 +86: Performance: 139.028 0.173 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96950,9 +97012,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.120 0.120 100.0 +86: Time: 0.060 0.060 99.9 86: (ns/day) (hour/ns) -86: Performance: 12.210 1.966 +86: Performance: 24.280 0.988 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97020,9 +97082,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.032 99.9 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 45.484 0.528 +86: Performance: 96.464 0.249 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97090,9 +97152,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.045 0.045 99.9 +86: Time: 0.016 0.016 99.7 86: (ns/day) (hour/ns) -86: Performance: 32.599 0.736 +86: Performance: 91.011 0.264 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97160,12 +97222,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.8 +86: Time: 0.017 0.017 99.7 86: (ns/day) (hour/ns) -86: Performance: 96.949 0.248 +86: Performance: 87.149 0.275 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1545 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1187 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -97223,9 +97285,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.8 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 70.241 0.342 +86: Performance: 74.255 0.323 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97282,9 +97344,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.8 +86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) -86: Performance: 76.518 0.314 +86: Performance: 129.631 0.185 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97343,9 +97405,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.072 0.072 100.0 +86: Time: 0.012 0.012 99.7 86: (ns/day) (hour/ns) -86: Performance: 20.383 1.177 +86: Performance: 126.777 0.189 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97405,9 +97467,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.077 0.077 99.9 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 19.182 1.251 +86: Performance: 96.030 0.250 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97467,9 +97529,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 43.591 0.551 +86: Performance: 97.533 0.246 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97529,12 +97591,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.8 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 58.365 0.411 +86: Performance: 89.912 0.267 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1112 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1159 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -97592,9 +97654,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.072 0.072 99.9 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 20.494 1.171 +86: Performance: 100.708 0.238 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97651,9 +97713,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.030 99.6 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 48.453 0.495 +86: Performance: 160.851 0.149 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97712,9 +97774,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.049 0.049 99.9 +86: Time: 0.012 0.013 99.6 86: (ns/day) (hour/ns) -86: Performance: 30.107 0.797 +86: Performance: 117.217 0.205 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97774,9 +97836,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.028 99.8 +86: Time: 0.014 0.014 99.7 86: (ns/day) (hour/ns) -86: Performance: 51.859 0.463 +86: Performance: 103.564 0.232 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97836,9 +97898,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.043 99.9 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 33.792 0.710 +86: Performance: 91.218 0.263 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97898,12 +97960,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.033 99.9 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 44.101 0.544 +86: Performance: 96.856 0.248 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1178 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1174 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -97957,9 +98019,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.383 0.383 100.0 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 3.838 6.253 +86: Performance: 89.519 0.268 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98012,9 +98074,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.125 0.125 100.0 +86: Time: 0.011 0.011 99.5 86: (ns/day) (hour/ns) -86: Performance: 11.748 2.043 +86: Performance: 128.813 0.186 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98077,9 +98139,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.9 +86: Time: 0.014 0.014 99.6 86: (ns/day) (hour/ns) -86: Performance: 62.617 0.383 +86: Performance: 104.532 0.230 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98143,9 +98205,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.042 0.042 99.9 +86: Time: 0.027 0.027 99.8 86: (ns/day) (hour/ns) -86: Performance: 34.685 0.692 +86: Performance: 54.393 0.441 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98209,9 +98271,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.056 0.056 99.9 +86: Time: 0.017 0.017 99.8 86: (ns/day) (hour/ns) -86: Performance: 26.010 0.923 +86: Performance: 87.003 0.276 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98275,12 +98337,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.8 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 77.334 0.310 +86: Performance: 97.347 0.247 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1565 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1317 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -98334,9 +98396,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.9 +86: Time: 0.025 0.025 99.8 86: (ns/day) (hour/ns) -86: Performance: 58.288 0.412 +86: Performance: 58.135 0.413 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98389,9 +98451,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.8 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 74.304 0.323 +86: Performance: 98.097 0.245 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98446,9 +98508,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.9 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 57.608 0.417 +86: Performance: 74.999 0.320 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98504,9 +98566,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.033 99.9 +86: Time: 0.038 0.038 99.9 86: (ns/day) (hour/ns) -86: Performance: 43.923 0.546 +86: Performance: 39.029 0.615 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98562,9 +98624,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.7 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 107.314 0.224 +86: Performance: 62.331 0.385 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98620,12 +98682,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.8 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 85.480 0.281 +86: Performance: 69.541 0.345 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (936 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1306 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -98679,9 +98741,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.8 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 71.055 0.338 +86: Performance: 94.844 0.253 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98734,9 +98796,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.8 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 71.122 0.337 +86: Performance: 76.883 0.312 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98791,9 +98853,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.8 +86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) -86: Performance: 71.481 0.336 +86: Performance: 150.954 0.159 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98849,9 +98911,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.031 99.9 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 47.810 0.502 +86: Performance: 70.828 0.339 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98907,9 +98969,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.016 0.016 99.7 86: (ns/day) (hour/ns) -86: Performance: 43.582 0.551 +86: Performance: 93.993 0.255 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98965,12 +99027,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.022 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 43.180 0.556 +86: Performance: 66.769 0.359 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1008 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1231 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -99024,9 +99086,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.030 99.9 +86: Time: 0.022 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 49.454 0.485 +86: Performance: 66.682 0.360 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99079,9 +99141,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.9 +86: Time: 0.799 0.799 100.0 86: (ns/day) (hour/ns) -86: Performance: 67.767 0.354 +86: Performance: 1.838 13.056 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99144,9 +99206,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.8 +86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) -86: Performance: 119.234 0.201 +86: Performance: 128.530 0.187 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99210,9 +99272,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.8 +86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) -86: Performance: 82.775 0.290 +86: Performance: 96.234 0.249 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99276,9 +99338,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.8 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 98.704 0.243 +86: Performance: 72.019 0.333 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99342,12 +99404,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.8 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 85.733 0.280 +86: Performance: 80.705 0.297 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (936 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2157 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -99401,9 +99463,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 2.114 2.114 100.0 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 0.695 34.550 +86: Performance: 71.152 0.337 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99456,9 +99518,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.518 1.518 100.0 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 0.967 24.812 +86: Performance: 147.764 0.162 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99513,9 +99575,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.026 99.9 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 57.449 0.418 +86: Performance: 92.798 0.259 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99571,9 +99633,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.044 0.044 99.9 +86: Time: 0.019 0.019 99.7 86: (ns/day) (hour/ns) -86: Performance: 33.668 0.713 +86: Performance: 78.224 0.307 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99629,9 +99691,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.021 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 106.579 0.225 +86: Performance: 68.241 0.352 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99687,12 +99749,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.9 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 58.559 0.410 +86: Performance: 81.148 0.296 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (5395 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1336 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -99746,9 +99808,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.036 99.9 +86: Time: 0.017 0.017 99.8 86: (ns/day) (hour/ns) -86: Performance: 40.711 0.590 +86: Performance: 88.512 0.271 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99801,9 +99863,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 158.963 0.151 +86: Performance: 92.372 0.260 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99858,9 +99920,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.8 +86: Time: 0.025 0.025 99.9 86: (ns/day) (hour/ns) -86: Performance: 97.617 0.246 +86: Performance: 58.239 0.412 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99916,9 +99978,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.013 99.5 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 117.490 0.204 +86: Performance: 79.177 0.303 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -99974,9 +100036,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.6 +86: Time: 0.014 0.014 99.8 86: (ns/day) (hour/ns) -86: Performance: 99.440 0.241 +86: Performance: 107.174 0.224 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -100032,12 +100094,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.017 99.8 +86: Time: 0.014 0.014 99.8 86: (ns/day) (hour/ns) -86: Performance: 88.990 0.270 +86: Performance: 107.878 0.222 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (976 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1278 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -100095,9 +100157,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.9 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 83.051 0.289 +86: Performance: 80.109 0.300 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100154,9 +100216,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.9 +86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) -86: Performance: 98.319 0.244 +86: Performance: 97.017 0.247 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100225,7 +100287,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.014 0.014 99.8 86: (ns/day) (hour/ns) -86: Performance: 107.761 0.223 +86: Performance: 102.999 0.233 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100293,9 +100355,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.9 +86: Time: 0.029 0.029 99.9 86: (ns/day) (hour/ns) -86: Performance: 74.602 0.322 +86: Performance: 50.783 0.473 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100363,9 +100425,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.9 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 89.494 0.268 +86: Performance: 78.908 0.304 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100433,12 +100495,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.9 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 85.939 0.279 +86: Performance: 83.305 0.288 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (931 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1230 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -100496,9 +100558,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.8 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 86.239 0.278 +86: Performance: 74.907 0.320 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100555,9 +100617,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.2 +86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) -86: Performance: 82.687 0.290 +86: Performance: 95.417 0.252 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100616,9 +100678,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.8 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 119.679 0.201 +86: Performance: 90.836 0.264 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100678,9 +100740,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.7 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 77.783 0.309 +86: Performance: 76.595 0.313 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100740,9 +100802,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.9 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 86.452 0.278 +86: Performance: 68.490 0.350 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100802,12 +100864,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.9 +86: Time: 0.025 0.025 99.8 86: (ns/day) (hour/ns) -86: Performance: 83.251 0.288 +86: Performance: 57.666 0.416 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (914 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1304 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -100861,9 +100923,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.9 +86: Time: 0.031 0.031 99.9 86: (ns/day) (hour/ns) -86: Performance: 81.686 0.294 +86: Performance: 46.656 0.514 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100916,9 +100978,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.8 +86: Time: 0.016 0.016 99.7 86: (ns/day) (hour/ns) -86: Performance: 97.132 0.247 +86: Performance: 90.008 0.267 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100981,9 +101043,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.8 +86: Time: 0.022 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 110.387 0.217 +86: Performance: 67.634 0.355 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101047,9 +101109,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.8 +86: Time: 0.020 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 100.334 0.239 +86: Performance: 71.630 0.335 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101113,9 +101175,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.9 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 87.603 0.274 +86: Performance: 62.216 0.386 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101179,12 +101241,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.9 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 83.549 0.287 +86: Performance: 72.877 0.329 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (901 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1270 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -101238,9 +101300,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.8 +86: Time: 0.022 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 84.250 0.285 +86: Performance: 66.286 0.362 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101293,9 +101355,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.8 +86: Time: 0.017 0.017 99.7 86: (ns/day) (hour/ns) -86: Performance: 91.824 0.261 +86: Performance: 88.297 0.272 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101350,9 +101412,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.8 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 109.965 0.218 +86: Performance: 77.586 0.309 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101408,9 +101470,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.8 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 94.544 0.254 +86: Performance: 71.120 0.337 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101466,9 +101528,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 3.030 3.030 100.0 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 0.485 49.504 +86: Performance: 75.029 0.320 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101524,18 +101586,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.668 0.668 100.0 +86: Time: 0.021 0.021 99.7 86: (ns/day) (hour/ns) -86: Performance: 2.198 10.918 +86: Performance: 70.531 0.340 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (5052 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (22456 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1178 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17134 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (22479 ms total) +86: [==========] 13 tests from 1 test suite ran. (17145 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 22.50 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 17.16 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -101607,18 +101669,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.387 0.693 200.0 +87: Time: 0.039 0.020 199.4 87: (ns/day) (hour/ns) -87: Performance: 2.118 11.329 +87: Performance: 74.403 0.323 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101680,18 +101742,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.194 0.597 200.0 +87: Time: 0.036 0.018 199.5 87: (ns/day) (hour/ns) -87: Performance: 2.460 9.755 +87: Performance: 80.487 0.298 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101763,18 +101825,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.945 0.473 200.0 +87: Time: 0.030 0.015 199.3 87: (ns/day) (hour/ns) -87: Performance: 3.107 7.724 +87: Performance: 98.934 0.243 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101847,18 +101909,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 32%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 33%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.877 0.439 200.0 +87: Time: 0.034 0.017 199.1 87: (ns/day) (hour/ns) -87: Performance: 3.349 7.167 +87: Performance: 85.849 0.280 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101930,19 +101992,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 9.7%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.4%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.045 0.023 199.2 +87: Time: 0.033 0.016 199.4 87: (ns/day) (hour/ns) -87: Performance: 65.074 0.369 +87: Performance: 89.860 0.267 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -102014,22 +102076,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 7.4%. -87: The balanceable part of the MD step is 34%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.5%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 31%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.086 0.043 199.7 +87: Time: 0.028 0.014 199.1 87: (ns/day) (hour/ns) -87: Performance: 34.202 0.702 +87: Performance: 102.774 0.234 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3600 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1223 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -102092,18 +102154,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 0.2%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.255 0.127 199.9 +87: Time: 0.028 0.014 199.2 87: (ns/day) (hour/ns) -87: Performance: 11.525 2.082 +87: Performance: 102.842 0.233 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102165,18 +102227,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 3.7%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.050 0.025 199.6 +87: Time: 0.021 0.011 199.2 87: (ns/day) (hour/ns) -87: Performance: 58.412 0.411 +87: Performance: 136.611 0.176 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102240,18 +102302,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 30%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.232 0.116 199.9 +87: Time: 0.037 0.018 199.3 87: (ns/day) (hour/ns) -87: Performance: 12.631 1.900 +87: Performance: 79.574 0.302 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102316,18 +102378,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.4%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.066 0.033 199.7 +87: Time: 0.029 0.014 199.2 87: (ns/day) (hour/ns) -87: Performance: 44.540 0.539 +87: Performance: 102.627 0.234 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102392,18 +102454,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.497 0.249 199.9 +87: Time: 0.051 0.026 199.6 87: (ns/day) (hour/ns) -87: Performance: 5.903 4.066 +87: Performance: 57.280 0.419 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102467,22 +102529,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 6.7%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.7%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.7%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.466 0.233 199.9 +87: Time: 0.028 0.014 199.1 87: (ns/day) (hour/ns) -87: Performance: 6.297 3.812 +87: Performance: 102.953 0.233 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1969 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1292 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -102545,18 +102607,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.4%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.210 0.105 199.8 +87: Time: 0.030 0.015 198.7 87: (ns/day) (hour/ns) -87: Performance: 13.983 1.716 +87: Performance: 96.569 0.249 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102618,18 +102680,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.8%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.054 0.027 199.6 +87: Time: 0.019 0.010 198.0 87: (ns/day) (hour/ns) -87: Performance: 54.473 0.441 +87: Performance: 149.573 0.160 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102693,18 +102755,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.036 0.018 199.0 +87: Time: 0.021 0.010 199.1 87: (ns/day) (hour/ns) -87: Performance: 81.456 0.295 +87: Performance: 141.900 0.169 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102769,18 +102831,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.304 0.152 199.9 +87: Time: 0.044 0.022 199.3 87: (ns/day) (hour/ns) -87: Performance: 9.670 2.482 +87: Performance: 66.855 0.359 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102845,18 +102907,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 29%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.397 0.198 199.9 +87: Time: 0.030 0.015 199.3 87: (ns/day) (hour/ns) -87: Performance: 7.403 3.242 +87: Performance: 97.630 0.246 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102921,21 +102983,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. +87: Average load imbalance: 1.8%. 87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.086 0.043 199.5 +87: Time: 0.036 0.018 199.5 87: (ns/day) (hour/ns) -87: Performance: 33.979 0.706 +87: Performance: 80.978 0.296 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1596 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1324 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -102992,9 +103054,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.055 0.028 199.4 +87: Time: 0.031 0.015 199.4 87: (ns/day) (hour/ns) -87: Performance: 52.950 0.453 +87: Performance: 95.684 0.251 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103050,9 +103112,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.049 0.025 199.6 +87: Time: 0.019 0.010 198.8 87: (ns/day) (hour/ns) -87: Performance: 59.690 0.402 +87: Performance: 150.591 0.159 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103118,9 +103180,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.017 199.3 +87: Time: 0.024 0.012 199.1 87: (ns/day) (hour/ns) -87: Performance: 87.742 0.274 +87: Performance: 122.792 0.195 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103187,9 +103249,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.2 +87: Time: 0.027 0.013 198.7 87: (ns/day) (hour/ns) -87: Performance: 105.969 0.226 +87: Performance: 108.979 0.220 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103256,9 +103318,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.014 198.9 +87: Time: 0.030 0.015 199.4 87: (ns/day) (hour/ns) -87: Performance: 102.296 0.235 +87: Performance: 96.882 0.248 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103325,12 +103387,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.326 0.163 199.9 +87: Time: 0.061 0.031 199.5 87: (ns/day) (hour/ns) -87: Performance: 8.994 2.668 +87: Performance: 48.000 0.500 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1190 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1187 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -103387,9 +103449,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.245 0.123 199.9 +87: Time: 0.059 0.029 199.6 87: (ns/day) (hour/ns) -87: Performance: 11.965 2.006 +87: Performance: 49.848 0.481 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103445,9 +103507,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.620 0.310 200.0 +87: Time: 0.021 0.011 198.8 87: (ns/day) (hour/ns) -87: Performance: 4.740 5.063 +87: Performance: 139.554 0.172 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103505,9 +103567,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.304 0.152 199.9 +87: Time: 0.022 0.011 198.3 87: (ns/day) (hour/ns) -87: Performance: 9.667 2.483 +87: Performance: 132.480 0.181 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103566,9 +103628,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.056 0.028 199.5 +87: Time: 0.028 0.014 199.1 87: (ns/day) (hour/ns) -87: Performance: 52.080 0.461 +87: Performance: 105.962 0.226 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103627,9 +103689,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.089 0.045 199.6 +87: Time: 0.028 0.014 199.2 87: (ns/day) (hour/ns) -87: Performance: 32.824 0.731 +87: Performance: 105.690 0.227 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103688,12 +103750,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.610 0.305 199.9 +87: Time: 0.027 0.014 199.2 87: (ns/day) (hour/ns) -87: Performance: 4.813 4.986 +87: Performance: 106.997 0.224 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2226 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1224 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -103750,9 +103812,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.918 0.459 200.0 +87: Time: 0.028 0.014 199.3 87: (ns/day) (hour/ns) -87: Performance: 3.198 7.504 +87: Performance: 106.347 0.226 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103808,9 +103870,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.798 0.399 199.9 +87: Time: 0.022 0.011 198.9 87: (ns/day) (hour/ns) -87: Performance: 3.680 6.521 +87: Performance: 131.089 0.183 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103868,9 +103930,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.444 0.222 199.9 +87: Time: 0.022 0.011 199.1 87: (ns/day) (hour/ns) -87: Performance: 6.613 3.629 +87: Performance: 132.824 0.181 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103929,9 +103991,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.722 0.361 200.0 +87: Time: 0.033 0.017 199.3 87: (ns/day) (hour/ns) -87: Performance: 4.067 5.901 +87: Performance: 88.955 0.270 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -103990,9 +104052,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.728 0.364 200.0 +87: Time: 0.029 0.015 199.2 87: (ns/day) (hour/ns) -87: Performance: 4.035 5.947 +87: Performance: 99.232 0.242 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -104051,12 +104113,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.106 1.053 200.0 +87: Time: 0.036 0.018 199.3 87: (ns/day) (hour/ns) -87: Performance: 1.395 17.205 +87: Performance: 81.460 0.295 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (4231 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1179 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -104113,9 +104175,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.911 0.456 200.0 +87: Time: 0.032 0.016 199.4 87: (ns/day) (hour/ns) -87: Performance: 3.223 7.447 +87: Performance: 90.726 0.265 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104171,9 +104233,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.794 0.397 200.0 +87: Time: 0.022 0.011 199.4 87: (ns/day) (hour/ns) -87: Performance: 3.700 6.486 +87: Performance: 131.831 0.182 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104239,9 +104301,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.708 0.354 200.0 +87: Time: 0.018 0.009 199.3 87: (ns/day) (hour/ns) -87: Performance: 4.146 5.789 +87: Performance: 161.714 0.148 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104308,9 +104370,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.977 0.489 200.0 +87: Time: 0.028 0.014 199.4 87: (ns/day) (hour/ns) -87: Performance: 3.005 7.986 +87: Performance: 105.208 0.228 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104377,9 +104439,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.678 0.339 200.0 +87: Time: 0.030 0.015 199.4 87: (ns/day) (hour/ns) -87: Performance: 4.333 5.539 +87: Performance: 96.628 0.248 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104446,12 +104508,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.178 0.589 200.0 +87: Time: 0.031 0.016 199.4 87: (ns/day) (hour/ns) -87: Performance: 2.494 9.625 +87: Performance: 93.302 0.257 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4258 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1167 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -104508,9 +104570,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.095 0.548 200.0 +87: Time: 0.033 0.017 199.4 87: (ns/day) (hour/ns) -87: Performance: 2.681 8.950 +87: Performance: 88.515 0.271 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104566,9 +104628,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.243 0.622 200.0 +87: Time: 0.023 0.012 199.2 87: (ns/day) (hour/ns) -87: Performance: 2.363 10.159 +87: Performance: 126.506 0.190 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104626,9 +104688,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.787 0.393 200.0 +87: Time: 0.019 0.010 199.0 87: (ns/day) (hour/ns) -87: Performance: 3.733 6.429 +87: Performance: 153.483 0.156 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104687,9 +104749,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.366 0.683 200.0 +87: Time: 0.034 0.017 199.5 87: (ns/day) (hour/ns) -87: Performance: 2.151 11.158 +87: Performance: 84.969 0.282 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104748,9 +104810,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.112 0.556 200.0 +87: Time: 0.029 0.015 199.4 87: (ns/day) (hour/ns) -87: Performance: 2.642 9.085 +87: Performance: 101.007 0.238 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104809,12 +104871,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.040 0.520 200.0 +87: Time: 0.029 0.015 199.5 87: (ns/day) (hour/ns) -87: Performance: 2.825 8.496 +87: Performance: 99.716 0.241 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (4895 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1159 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -104871,9 +104933,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.995 0.498 200.0 +87: Time: 0.030 0.015 199.5 87: (ns/day) (hour/ns) -87: Performance: 2.951 8.133 +87: Performance: 99.275 0.242 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104929,9 +104991,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.486 0.243 200.0 +87: Time: 0.021 0.010 199.3 87: (ns/day) (hour/ns) -87: Performance: 6.043 3.972 +87: Performance: 142.478 0.168 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104989,9 +105051,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.044 0.522 200.0 +87: Time: 0.021 0.010 199.3 87: (ns/day) (hour/ns) -87: Performance: 2.813 8.533 +87: Performance: 142.765 0.168 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105050,9 +105112,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.969 0.485 200.0 +87: Time: 0.029 0.015 199.3 87: (ns/day) (hour/ns) -87: Performance: 3.030 7.921 +87: Performance: 101.200 0.237 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105111,9 +105173,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.701 0.351 199.9 +87: Time: 0.028 0.014 199.1 87: (ns/day) (hour/ns) -87: Performance: 4.187 5.731 +87: Performance: 104.826 0.229 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105172,12 +105234,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.858 0.429 199.9 +87: Time: 0.027 0.013 199.4 87: (ns/day) (hour/ns) -87: Performance: 3.421 7.015 +87: Performance: 109.451 0.219 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (4176 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1153 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -105240,15 +105302,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 0.1%. +87: The balanceable part of the MD step is 57%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.903 0.452 199.9 +87: Time: 0.036 0.018 199.2 87: (ns/day) (hour/ns) -87: Performance: 3.253 7.379 +87: Performance: 82.052 0.292 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105310,15 +105372,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 0.6%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.973 0.487 199.9 +87: Time: 0.027 0.013 199.0 87: (ns/day) (hour/ns) -87: Performance: 3.018 7.951 +87: Performance: 110.172 0.218 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105389,16 +105451,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 6.1%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.8%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.756 0.378 199.9 +87: Time: 0.030 0.015 199.1 87: (ns/day) (hour/ns) -87: Performance: 3.881 6.183 +87: Performance: 97.411 0.246 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105471,15 +105533,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.062 1.104 186.7 +87: Time: 0.034 0.017 199.1 87: (ns/day) (hour/ns) -87: Performance: 1.330 18.043 +87: Performance: 87.066 0.276 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105552,15 +105614,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.631 0.872 187.1 +87: Time: 0.123 0.062 199.7 87: (ns/day) (hour/ns) -87: Performance: 1.685 14.243 +87: Performance: 23.777 1.009 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105633,18 +105695,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.345 1.214 193.2 +87: Time: 0.037 0.019 199.0 87: (ns/day) (hour/ns) -87: Performance: 1.210 19.830 +87: Performance: 78.927 0.304 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (6354 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1221 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -105707,15 +105769,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.510 0.755 200.0 +87: Time: 0.037 0.018 199.0 87: (ns/day) (hour/ns) -87: Performance: 1.945 12.338 +87: Performance: 79.396 0.302 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105776,16 +105838,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 9.9%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.121 0.561 199.9 +87: Time: 0.026 0.013 198.9 87: (ns/day) (hour/ns) -87: Performance: 2.619 9.163 +87: Performance: 110.983 0.216 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105849,15 +105911,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.464 0.732 200.0 +87: Time: 0.032 0.016 198.8 87: (ns/day) (hour/ns) -87: Performance: 2.006 11.966 +87: Performance: 92.215 0.260 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105922,15 +105984,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 3.8%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.404 0.702 199.9 +87: Time: 0.035 0.018 199.1 87: (ns/day) (hour/ns) -87: Performance: 2.091 11.477 +87: Performance: 83.870 0.286 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -105995,15 +106057,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 2.6%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 5.529 2.765 200.0 +87: Time: 0.042 0.021 199.0 87: (ns/day) (hour/ns) -87: Performance: 0.531 45.177 +87: Performance: 69.438 0.346 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -106068,18 +106130,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.526 0.763 200.0 +87: Time: 0.040 0.020 199.1 87: (ns/day) (hour/ns) -87: Performance: 1.924 12.471 +87: Performance: 72.688 0.330 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (8118 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1188 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -106136,9 +106198,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.898 0.449 199.9 +87: Time: 0.041 0.021 198.9 87: (ns/day) (hour/ns) -87: Performance: 3.270 7.341 +87: Performance: 71.621 0.335 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106194,9 +106256,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.311 0.156 199.8 +87: Time: 0.031 0.016 198.6 87: (ns/day) (hour/ns) -87: Performance: 9.432 2.544 +87: Performance: 94.415 0.254 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106262,9 +106324,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.886 0.443 199.9 +87: Time: 0.029 0.014 198.7 87: (ns/day) (hour/ns) -87: Performance: 3.314 7.243 +87: Performance: 101.543 0.236 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106331,9 +106393,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.843 0.421 199.9 +87: Time: 0.052 0.026 198.9 87: (ns/day) (hour/ns) -87: Performance: 3.486 6.886 +87: Performance: 56.407 0.425 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106400,9 +106462,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.327 0.664 200.0 +87: Time: 0.038 0.019 199.1 87: (ns/day) (hour/ns) -87: Performance: 2.212 10.848 +87: Performance: 77.256 0.311 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106469,12 +106531,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.894 0.447 199.9 +87: Time: 0.043 0.022 199.2 87: (ns/day) (hour/ns) -87: Performance: 3.286 7.304 +87: Performance: 67.948 0.353 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (4043 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1244 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -106531,9 +106593,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.321 0.661 200.0 +87: Time: 0.047 0.023 199.1 87: (ns/day) (hour/ns) -87: Performance: 2.223 10.798 +87: Performance: 62.704 0.383 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106589,9 +106651,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.995 0.498 199.9 +87: Time: 0.030 0.015 198.0 87: (ns/day) (hour/ns) -87: Performance: 2.951 8.132 +87: Performance: 96.165 0.250 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106649,9 +106711,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.781 0.391 199.9 +87: Time: 0.027 0.013 198.3 87: (ns/day) (hour/ns) -87: Performance: 3.758 6.386 +87: Performance: 109.313 0.220 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106710,9 +106772,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.194 0.597 199.9 +87: Time: 0.035 0.017 199.0 87: (ns/day) (hour/ns) -87: Performance: 2.460 9.758 +87: Performance: 84.421 0.284 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106771,9 +106833,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.355 0.678 199.9 +87: Time: 0.038 0.019 199.0 87: (ns/day) (hour/ns) -87: Performance: 2.168 11.072 +87: Performance: 77.407 0.310 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106832,18 +106894,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.377 0.689 200.0 +87: Time: 0.036 0.018 198.8 87: (ns/day) (hour/ns) -87: Performance: 2.133 11.254 +87: Performance: 81.012 0.296 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (4992 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (51652 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1200 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (15768 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (51682 ms total) +87: [==========] 13 tests from 1 test suite ran. (15854 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 51.70 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 15.87 sec test 88 Start 88: MdrunFEPTests @@ -106911,9 +106973,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.247 0.624 200.0 +88: Time: 0.050 0.025 199.7 88: (ns/day) (hour/ns) -88: Performance: 2.355 10.192 +88: Performance: 59.192 0.405 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -106934,10 +106996,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.542 0.771 200.0 +88: Time: 0.077 0.039 199.5 88: (ns/day) (hour/ns) -88: Performance: 1.008 23.806 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (1501 ms) +88: Performance: 20.174 1.190 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (83 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -106996,11 +107058,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.324 0.662 200.0 +88: Time: 0.063 0.031 199.7 88: (ns/day) (hour/ns) -88: Performance: 0.261 91.958 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (677 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (2179 ms total) +88: Performance: 5.499 4.364 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (43 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (126 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -107048,7 +107110,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -72237253 +88: Setting the LD random seed to -6073031 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107089,12 +107151,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.929 0.465 200.0 +88: Time: 0.084 0.042 199.7 88: (ns/day) (hour/ns) -88: Performance: 3.906 6.145 +88: Performance: 43.027 0.558 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (712 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (256 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -107140,7 +107202,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 2122298111 +88: Setting the LD random seed to -335586643 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107181,11 +107243,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.959 0.479 200.0 +88: Time: 0.079 0.040 199.7 88: (ns/day) (hour/ns) -88: Performance: 3.785 6.341 +88: Performance: 45.690 0.525 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (565 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (107 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -107239,7 +107301,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -138971281 +88: Setting the LD random seed to -573121538 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107280,11 +107342,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.149 0.574 200.0 +88: Time: 0.093 0.047 199.6 88: (ns/day) (hour/ns) -88: Performance: 3.159 7.597 +88: Performance: 38.809 0.618 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (661 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (113 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -107323,7 +107385,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -147855877 +88: Setting the LD random seed to -873563201 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -107410,11 +107472,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.139 0.070 199.8 +88: Time: 0.088 0.044 199.7 88: (ns/day) (hour/ns) -88: Performance: 26.059 0.921 +88: Performance: 40.972 0.586 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (284 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (238 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -107453,7 +107515,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -268443650 +88: Setting the LD random seed to -141164545 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -107544,11 +107606,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.088 0.044 199.8 +88: Time: 0.071 0.036 199.7 88: (ns/day) (hour/ns) -88: Performance: 40.986 0.586 +88: Performance: 50.992 0.471 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (65 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (48 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -107599,7 +107661,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to -4106 +88: Setting the LD random seed to 2035924943 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107640,11 +107702,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.405 0.703 200.0 +88: Time: 0.266 0.133 199.9 88: (ns/day) (hour/ns) -88: Performance: 12.419 1.933 +88: Performance: 65.687 0.365 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (818 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (206 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -107745,7 +107807,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 117436123 +88: Setting the LD random seed to 1803546318 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107784,11 +107846,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.216 0.108 199.9 +88: Time: 0.107 0.053 199.8 88: (ns/day) (hour/ns) -88: Performance: 16.784 1.430 +88: Performance: 33.941 0.707 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (194 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (121 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -107895,7 +107957,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -809521175 +88: Setting the LD random seed to 1601695183 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107934,11 +107996,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.856 0.928 200.0 +88: Time: 0.118 0.059 199.8 88: (ns/day) (hour/ns) -88: Performance: 1.955 12.276 +88: Performance: 30.739 0.781 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (1110 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (125 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -107979,7 +108041,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -688129025 +88: Setting the LD random seed to -352338010 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108018,11 +108080,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.882 0.941 200.0 +88: Time: 0.080 0.040 199.7 88: (ns/day) (hour/ns) -88: Performance: 1.928 12.449 +88: Performance: 45.028 0.533 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (1110 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (105 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -108061,11 +108123,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.027 0.014 198.9 +88: Time: 0.021 0.010 199.0 88: (ns/day) (hour/ns) -88: Performance: 132.387 0.181 +88: Performance: 175.616 0.137 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1107342465 +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 1001319418 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108100,7 +108162,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.88 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (216 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (75 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -108149,7 +108211,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -172006095 +88: Setting the LD random seed to -638984193 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108188,11 +108250,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.010 0.505 200.0 +88: Time: 0.084 0.042 199.7 88: (ns/day) (hour/ns) -88: Performance: 3.591 6.684 +88: Performance: 43.283 0.554 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (611 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (107 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -108241,7 +108303,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -214466585 +88: Setting the LD random seed to 1522268879 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108280,17 +108342,17 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.110 0.055 199.8 +88: Time: 0.073 0.036 199.7 88: (ns/day) (hour/ns) -88: Performance: 32.863 0.730 +88: Performance: 49.860 0.481 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (141 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (6494 ms total) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (100 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1607 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (8717 ms total) +88: [==========] 14 tests from 2 test suites ran. (1778 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 8.73 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 1.79 sec test 89 Start 89: MdrunPullTests @@ -108350,11 +108412,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.053 0.027 199.7 +89: Time: 0.051 0.025 199.6 89: (ns/day) (hour/ns) -89: Performance: 67.986 0.353 +89: Performance: 71.195 0.337 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (177 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (220 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108405,11 +108467,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.088 0.044 199.8 +89: Time: 0.052 0.026 199.6 89: (ns/day) (hour/ns) -89: Performance: 41.301 0.581 +89: Performance: 69.926 0.343 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (174 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (205 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108463,11 +108525,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.059 0.030 199.6 +89: Time: 0.050 0.025 199.6 89: (ns/day) (hour/ns) -89: Performance: 61.001 0.393 +89: Performance: 72.475 0.331 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (170 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (212 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108520,17 +108582,17 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.153 0.077 199.9 +89: Time: 0.049 0.025 199.6 89: (ns/day) (hour/ns) -89: Performance: 23.695 1.013 +89: Performance: 73.575 0.326 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (214 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (738 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (207 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (845 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (759 ms total) +89: [==========] 4 tests from 1 test suite ran. (860 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 0.77 sec +89/92 Test #89: MdrunPullTests ............................ Passed 0.87 sec test 90 Start 90: MdrunRotationTests @@ -108574,7 +108636,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -234914595 +90: Setting the LD random seed to -542449705 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108593,13 +108655,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.612 0.306 200.0 +90: Time: 0.038 0.019 199.5 90: (ns/day) (hour/ns) -90: Performance: 14.687 1.634 +90: Performance: 236.599 0.101 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (313 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (26 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108633,7 +108695,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1096827003 +90: Setting the LD random seed to -9309238 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108652,13 +108714,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.941 0.470 200.0 +90: Time: 0.033 0.017 199.4 90: (ns/day) (hour/ns) -90: Performance: 9.552 2.513 +90: Performance: 270.536 0.089 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (476 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (21 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108692,7 +108754,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -546093 +90: Setting the LD random seed to -4325402 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108711,13 +108773,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.378 0.189 199.9 +90: Time: 0.038 0.019 199.5 90: (ns/day) (hour/ns) -90: Performance: 23.751 1.010 +90: Performance: 238.936 0.100 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (195 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (24 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108751,7 +108813,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -657576 +90: Setting the LD random seed to 1968701374 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108770,13 +108832,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.082 0.041 199.8 +90: Time: 0.035 0.018 199.5 90: (ns/day) (hour/ns) -90: Performance: 109.680 0.219 +90: Performance: 255.372 0.094 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (51 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (22 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108810,7 +108872,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1168114757 +90: Setting the LD random seed to 2006659065 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108829,13 +108891,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.094 0.047 199.8 +90: Time: 0.034 0.017 199.5 90: (ns/day) (hour/ns) -90: Performance: 95.741 0.251 +90: Performance: 263.761 0.091 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (55 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (22 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108869,7 +108931,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -58 +90: Setting the LD random seed to -1639972937 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108888,13 +108950,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 2.000 1.000 200.0 +90: Time: 0.036 0.018 199.5 90: (ns/day) (hour/ns) -90: Performance: 4.492 5.343 +90: Performance: 245.956 0.098 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (1006 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (23 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108928,7 +108990,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1876946879 +90: Setting the LD random seed to -69469217 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108947,13 +109009,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.087 0.044 199.8 +90: Time: 0.040 0.020 199.5 90: (ns/day) (hour/ns) -90: Performance: 102.781 0.234 +90: Performance: 223.322 0.107 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (51 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (25 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108987,7 +109049,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1153443619 +90: Setting the LD random seed to -570949902 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109006,13 +109068,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.096 0.048 199.8 +90: Time: 0.037 0.018 199.5 90: (ns/day) (hour/ns) -90: Performance: 93.614 0.256 +90: Performance: 245.533 0.098 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (57 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (23 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109046,7 +109108,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1442939149 +90: Setting the LD random seed to -83426 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109065,13 +109127,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.385 0.192 199.9 +90: Time: 0.033 0.016 199.4 90: (ns/day) (hour/ns) -90: Performance: 23.341 1.028 +90: Performance: 272.590 0.088 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (198 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (21 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109105,7 +109167,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1040228369 +90: Setting the LD random seed to -1090782465 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109124,13 +109186,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 1.270 0.635 200.0 +90: Time: 0.033 0.017 199.5 90: (ns/day) (hour/ns) -90: Performance: 7.074 3.393 +90: Performance: 267.829 0.090 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (643 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (21 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109164,7 +109226,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 670563292 +90: Setting the LD random seed to -1275532049 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109183,13 +109245,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.559 0.280 200.0 +90: Time: 0.032 0.016 199.3 90: (ns/day) (hour/ns) -90: Performance: 16.062 1.494 +90: Performance: 283.435 0.085 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (286 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (21 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109223,7 +109285,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -311230978 +90: Setting the LD random seed to -570441953 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109242,19 +109304,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.149 0.075 199.9 +90: Time: 0.033 0.016 199.4 90: (ns/day) (hour/ns) -90: Performance: 60.170 0.399 +90: Performance: 274.600 0.087 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (96 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (3435 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (22 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (277 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (3456 ms total) +90: [==========] 12 tests from 1 test suite ran. (292 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 3.47 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.30 sec test 91 Start 91: MdrunSimulatorComparison @@ -109338,24 +109400,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.9%. -92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.1%. +92: Average load imbalance: 2.6%. +92: The balanceable part of the MD step is 35%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.9%. 92: 92: 92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.051 0.026 199.5 +92: Time: 0.029 0.014 199.3 92: (ns/day) (hour/ns) -92: Performance: 30.324 0.791 +92: Performance: 54.177 0.443 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: trr version: GMX_trn_file (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (34 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -109411,23 +109473,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.6%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.0%. +92: Average load imbalance: 0.4%. +92: The balanceable part of the MD step is 31%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.1%. 92: 92: 92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.857 0.429 200.0 +92: Time: 0.128 0.064 199.8 92: (ns/day) (hour/ns) -92: Performance: 1.815 13.226 +92: Performance: 12.170 1.972 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (440 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (68 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -109484,23 +109546,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.5%. -92: The balanceable part of the MD step is 36%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.2%. +92: Average load imbalance: 0.8%. +92: The balanceable part of the MD step is 34%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.3%. 92: 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.484 0.242 199.9 +92: Time: 0.061 0.031 199.6 92: (ns/day) (hour/ns) -92: Performance: 3.213 7.470 +92: Performance: 25.383 0.946 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (247 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (35 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -109563,18 +109625,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.284 0.142 199.9 +92: Time: 0.025 0.012 199.1 92: (ns/day) (hour/ns) -92: Performance: 5.468 4.390 +92: Performance: 62.918 0.381 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (151 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -109637,18 +109699,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 1.347 0.673 200.0 +92: Time: 0.026 0.013 199.3 92: (ns/day) (hour/ns) -92: Performance: 1.155 20.783 +92: Performance: 60.447 0.397 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (694 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -109711,18 +109773,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.555 0.278 199.9 +92: Time: 0.024 0.012 199.1 92: (ns/day) (hour/ns) -92: Performance: 2.801 8.569 +92: Performance: 63.464 0.378 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (288 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -109790,18 +109852,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.537 0.269 200.0 +92: Time: 0.026 0.013 199.2 92: (ns/day) (hour/ns) -92: Performance: 2.896 8.288 +92: Performance: 60.420 0.397 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (282 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -109873,14 +109935,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.080 0.040 199.6 +92: Time: 0.024 0.012 199.2 92: (ns/day) (hour/ns) -92: Performance: 19.499 1.231 +92: Performance: 64.737 0.371 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (52 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -109952,14 +110014,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.075 0.038 199.5 +92: Time: 0.024 0.012 199.0 92: (ns/day) (hour/ns) -92: Performance: 20.601 1.165 +92: Performance: 65.686 0.365 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (48 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -110016,23 +110078,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.7%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.3%. +92: Average load imbalance: 4.4%. +92: The balanceable part of the MD step is 38%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.7%. 92: 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 48 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.082 0.041 199.7 +92: Time: 0.025 0.013 199.3 92: (ns/day) (hour/ns) -92: Performance: 18.850 1.273 +92: Performance: 62.204 0.386 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (66 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -110088,23 +110150,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.0%. -92: The balanceable part of the MD step is 40%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.4%. +92: Average load imbalance: 4.6%. +92: The balanceable part of the MD step is 36%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.6%. 92: 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.892 0.446 200.0 +92: Time: 0.026 0.013 199.1 92: (ns/day) (hour/ns) -92: Performance: 1.744 13.764 +92: Performance: 58.440 0.411 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (470 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -110169,18 +110231,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 48 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 1.248 0.624 200.0 +92: Time: 0.025 0.012 199.0 92: (ns/day) (hour/ns) -92: Performance: 1.246 19.261 +92: Performance: 63.001 0.381 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (672 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -110243,18 +110305,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 1.657 0.828 200.0 +92: Time: 0.024 0.012 199.0 92: (ns/day) (hour/ns) -92: Performance: 0.939 25.568 +92: Performance: 63.401 0.379 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (840 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -110319,18 +110381,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 48 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.074 0.037 199.6 +92: Time: 0.027 0.013 199.1 92: (ns/day) (hour/ns) -92: Performance: 21.073 1.139 +92: Performance: 58.024 0.414 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (64 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -110397,14 +110459,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.072 0.036 199.5 +92: Time: 0.025 0.013 199.1 92: (ns/day) (hour/ns) -92: Performance: 21.531 1.115 +92: Performance: 61.820 0.388 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (55 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -110473,14 +110535,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.085 0.043 199.7 +92: Time: 0.026 0.013 199.0 92: (ns/day) (hour/ns) -92: Performance: 18.289 1.312 +92: Performance: 59.205 0.405 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (54 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -110543,18 +110605,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.140 0.070 199.9 +92: Time: 0.025 0.013 199.3 92: (ns/day) (hour/ns) -92: Performance: 11.067 2.169 +92: Performance: 61.712 0.389 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (82 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -110621,14 +110683,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.076 0.038 199.7 +92: Time: 0.026 0.013 199.4 92: (ns/day) (hour/ns) -92: Performance: 20.526 1.169 +92: Performance: 60.332 0.398 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (52 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -110701,18 +110763,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.098 0.049 199.8 +92: Time: 0.030 0.015 199.5 92: (ns/day) (hour/ns) -92: Performance: 15.780 1.521 +92: Performance: 51.591 0.465 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (64 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (25 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -110773,18 +110835,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.788 0.394 200.0 +92: Time: 0.026 0.013 199.2 92: (ns/day) (hour/ns) -92: Performance: 1.973 12.166 +92: Performance: 59.407 0.404 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (415 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (22 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -110845,18 +110907,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.615 0.307 200.0 +92: Time: 0.024 0.012 199.3 92: (ns/day) (hour/ns) -92: Performance: 2.530 9.487 +92: Performance: 63.274 0.379 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (393 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (21 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -110869,26 +110931,26 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (5476 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (485 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (5497 ms total) +92: [==========] 37 tests from 2 test suites ran. (502 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 5.51 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.51 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 337.31 sec*proc (90 tests) -IntegrationTest = 132.55 sec*proc (29 tests) -MpiTest = 254.15 sec*proc (21 tests) -QuickGpuTest = 42.52 sec*proc (23 tests) -SlowGpuTest = 276.71 sec*proc (14 tests) -SlowTest = 198.17 sec*proc (14 tests) -UnitTest = 6.59 sec*proc (47 tests) +GTest = 133.75 sec*proc (90 tests) +IntegrationTest = 57.45 sec*proc (29 tests) +MpiTest = 90.05 sec*proc (21 tests) +QuickGpuTest = 17.95 sec*proc (23 tests) +SlowGpuTest = 103.07 sec*proc (14 tests) +SlowTest = 73.39 sec*proc (14 tests) +UnitTest = 2.92 sec*proc (47 tests) -Total Test time (real) = 199.06 sec -/usr/bin/make -j16 -C build/basic-dp tests +Total Test time (real) = 80.46 sec +/usr/bin/make -j12 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -110898,21 +110960,21 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" @@ -110922,113 +110984,113 @@ /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f 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src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 0%] Built target mdrun_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 0%] Built target internal_rpc_xdr [ 0%] Built target lmfit_objlib -[ 0%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend [ 0%] Built target energyanalysis +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target mdrun_objlib [ 0%] Built target scanner +[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 1%] Built target tng_io_obj -[ 2%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 1%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 1%] Built target options +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 3%] Built target pulling -[ 3%] Built target options +[ 2%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -[ 6%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +[ 3%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 9%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 6%] Built target thread_mpi +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 6%] Built target taskassignment +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 9%] Built target colvars_objlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 9%] Built target taskassignment [ 10%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -111047,15 +111109,15 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 62%] Built target gmxapi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 62%] Built target gmxapi [ 63%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend @@ -111064,17 +111126,17 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 63%] Built target argon-forces-integration +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 63%] Built target methane-water-integration +[ 63%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -111135,238 +111197,227 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests 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src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator.cpp -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/mpitest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/awh_setup.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/naming.cpp.o -MF CMakeFiles/testutils-test.dir/naming.cpp.o.d -o CMakeFiles/testutils-test.dir/naming.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/naming.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include 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src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/pairs.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target testutils-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/position_restraints.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target plumed_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/moduletest.cpp +/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp -[ 64%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/refdata_tests.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 64%] Built target plumed_applied_forces-test +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests/electricfield.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o /usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target nblib_test_infrastructure -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/testasserts_tests.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulatorcomparison.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/trajectorycomparison.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 64%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd 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-Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernelsetup.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target listed_forces-test +[ 64%] Built target applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build -[ 64%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/pairlist.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/testasserts_tests.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/mock_helptopic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/pairs.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 64%] Built target nbnxm-gpu-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/xvgtest_tests.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/hashedmap.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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"CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 64%] Built target colvars_applied_forces-test +[ 64%] Built target nnpot_applied_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -111374,24 +111425,12 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/haloexchange_mpi.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target testutils-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energydrifttracker.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target nbnxm-gpu-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask64.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask128.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energyoutput.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +[ 64%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -111402,62 +111441,31 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target onlinehelp-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o /usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/localatomsetmanager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target domdec-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/cstringutil.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pme.cpp -[ 66%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_availability.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/freeenergyparameters.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 67%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 68%] Built target fft-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/parrinellorahman.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfit.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/range.cpp +[ 66%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" @@ -111529,8 +111522,18 @@ /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/accessor_policy.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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CMakeFiles/mdspan-test.dir/extents.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/extents.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/exponentialmovingaverage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/expanded.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfit.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 66%] Built target listed_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/layouts.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpformat.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 67%] Built target nbnxm-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -111562,27 +111583,20 @@ /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textreader.cpp +[ 68%] Built target awh-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" @@ -111590,27 +111604,14 @@ /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/pbc.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/pbcenums.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 70%] Built target onlinehelp-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textwriter.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/option.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroupscog.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/enumerationhelpers.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/gausstransform.cpp +[ 68%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -[ 71%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/normaldistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/matrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 71%] Built target restraintpotential-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/paddedvector.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/tabulatednormaldistribution.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/fixedcapacityvector.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 72%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/repeatingsection.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/vectypes.cpp +[ 70%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests/usergpuids.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 70%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" @@ -111686,16 +111677,21 @@ /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/tests/timing.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 74%] Built target utility-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/mdgpugraph.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/pbcenums.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 70%] Built target taskassignment-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -111713,17 +111716,17 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreetransform.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 74%] Built target timing-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 70%] Built target pbcutil-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -111731,27 +111734,10 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/base.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -MF CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o.d -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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"CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" 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-DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 76%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_math.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/symtab.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 76%] Built target table-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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target table-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -111759,17 +111745,33 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/mp11.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/threefry.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 71%] Built target ewald-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/paddedvector.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/entropy.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 76%] Built target random-test +[ 71%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -111777,15 +111779,16 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/convparm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 76%] Built target pull-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/pointers.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_chi.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_floatingpoint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/vectypes.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/parrinellorahman.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_chi.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/listoflists.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 71%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -111793,6 +111796,18 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF 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/usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/mtop.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 72%] Built target mdtypes-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_floatingpoint_util.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/repeatingsection.cpp +[ 72%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/message_string_collector.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 79%] Built target options-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genrestr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp +[ 72%] Built target gmxana-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -111840,9 +111852,9 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/mock_datamodule.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 72%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/mock_datamodule.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 79%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/expfit.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_math.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 79%] Built target pdb2gmx1-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/range.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 79%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadapters.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/shake.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 75%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -111897,9 +111921,13 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/make_ndx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/stringutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 76%] Built target correlations-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" @@ -111907,42 +111935,24 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/helpwriting.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 80%] Built target correlations-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 76%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/checkpoint.cpp -[ 81%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/confio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filemd5.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 81%] Built target energyanalysis-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/simulationsignal.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadapters.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/setatoms.cpp -[ 83%] Built target simd-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/setbothtime.cpp +[ 77%] Built target math-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" @@ -111950,91 +111960,94 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/indexutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_integer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textreader.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 77%] Built target tool-test-with-leaks /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/topdirs.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 83%] Built target tool-test-with-leaks -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/convert-tpr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 84%] Built target math-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_memory.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_vector_operations.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 79%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/interactiveMD.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcserializer.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target gmxpreprocess-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/settimestep.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/selectioncollection.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymapheader.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +[ 80%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -112042,22 +112055,30 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/dispersion_correction.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/swapcoords.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target coordinateio-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freezegroups.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 81%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -112065,20 +112086,32 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/rerun.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 83%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -112086,11 +112119,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target mdrun-single-rank-algorithms-test -cd 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +[ 85%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" @@ -112111,11 +112157,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisim.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/tngio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/grompp.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target mdrun-io-test +[ 85%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -112123,38 +112169,40 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target mdrun-tpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target minimize-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 87%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 88%] Built target fileio-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pmetest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/boxdeformation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 88%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -112162,10 +112210,18 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" @@ -112173,63 +112229,57 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -[ 88%] Built target selection-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 89%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/expandedensemble.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 89%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" -[ 88%] Built target mdrun-non-integrator-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build +[ 89%] Built target mdrun-multisim-replex-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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"--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 89%] Built target fileio-test +[ 89%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -112237,14 +112287,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 89%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 89%] Built target mdrun-multisim-replex-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -112259,6 +112308,11 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 89%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -112266,7 +112320,13 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 89%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -112274,26 +112334,11 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 89%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 89%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 89%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 89%] Built target selection-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" @@ -112301,6 +112346,11 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/api/nblib/tests/box.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 90%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -112308,46 +112358,59 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 89%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/gmxcalculator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 90%] Built target workflow-details-test +[ 90%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target workflow-details-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 92%] Built target mdrun-rotation-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/gmxcalculator.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target mdrun-coordination-constraints-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbkernelsystem.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 93%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 93%] Built target mdrun-simulator-comparison-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/molecules.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 93%] Built target mdrun-vsites-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/simstate.cpp -[ 93%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbnxmsetup.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -[ 93%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 94%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 94%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/filenm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/kernels.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/topology.cpp +[ 92%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +[ 92%] Built target mdrun-vsites-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/typetests.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/virials.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp +[ 93%] Built target nblib-integrator-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 94%] Built target plumed_md-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 94%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/shiftforces.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/transformations.cpp +[ 93%] Built target nblib-util-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -112452,10 +112474,15 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/arraydata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/average.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/histogram.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/virials.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 94%] Built target mdrun-fep-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -112464,65 +112491,100 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/moduletest.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 96%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/lifetime.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 96%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/angle.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp +[ 96%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 96%] Built target plumed_md-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF 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../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 96%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/kernels.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 97%] Built target commandline-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/hbond.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 96%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/calculator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/rdf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 97%] Built target analysisdata-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 98%] Built target nblib-setup-test +[ 97%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/average.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 98%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +[ 97%] Built target nblib-tests +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/histogram.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trajectory.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/transformations.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 98%] Built target nblib-listed-forces-test +[ 97%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[100%] Built target trajectoryanalysis-test +[ 98%] Built target trajectoryanalysis-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[100%] Built target commandline-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[100%] Built target nblib-listed-forces-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -112589,7 +112651,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -43592724 +1: Setting the LD random seed to -304272403 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112614,10 +112676,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.065 0.033 199.5 +1: Time: 0.153 0.077 199.9 1: (ns/day) (hour/ns) -1: Performance: 15.546 1.544 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (271 ms) +1: Performance: 6.606 3.633 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (525 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112650,7 +112712,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -320340009 +1: Setting the LD random seed to -1426608373 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112675,10 +112737,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 5.151 2.576 200.0 +1: Time: 1.550 0.775 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.197 122.102 -1: [ OK ] GmxApiTest.RunnerBasicMD (2878 ms) +1: Performance: 0.653 36.740 +1: [ OK ] GmxApiTest.RunnerBasicMD (1073 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112715,7 +112777,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -136708241 +1: Setting the LD random seed to -134217894 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112740,9 +112802,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.326 1.163 200.0 +1: Time: 0.092 0.046 199.8 1: (ns/day) (hour/ns) -1: Performance: 3.047 7.877 +1: Performance: 77.121 0.311 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 @@ -112761,10 +112823,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.369 0.185 199.9 +1: Time: 0.115 0.058 199.8 1: (ns/day) (hour/ns) -1: Performance: 19.200 1.250 -1: [ OK ] GmxApiTest.RunnerReinitialize (1696 ms) +1: Performance: 61.604 0.390 +1: [ OK ] GmxApiTest.RunnerReinitialize (370 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112797,7 +112859,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1176371553 +1: Setting the LD random seed to 1761542127 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112822,9 +112884,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.082 0.041 199.8 +1: Time: 0.189 0.095 199.9 1: (ns/day) (hour/ns) -1: Performance: 12.346 1.944 +1: Performance: 5.343 4.492 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -112864,11 +112926,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.086 0.043 199.9 +1: Time: 0.277 0.139 199.9 1: (ns/day) (hour/ns) -1: Performance: 11.806 2.033 +1: Performance: 3.649 6.577 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (290 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (499 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -112903,7 +112965,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 1995853051 +1: Setting the LD random seed to -1051398 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112928,9 +112990,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.093 0.047 199.8 +1: Time: 0.076 0.038 199.7 1: (ns/day) (hour/ns) -1: Performance: 18.113 1.325 +1: Performance: 22.215 1.080 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -112949,10 +113011,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.084 0.042 199.7 +1: Time: 1.934 0.967 200.0 1: (ns/day) (hour/ns) -1: Performance: 8.017 2.994 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (300 ms) +1: Performance: 0.349 68.786 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (1279 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112971,7 +113033,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -6437 +1: Setting the LD random seed to -285755473 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112992,17 +113054,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (184 ms) +1: [ OK ] GmxApiTest.SystemConstruction (249 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (5621 ms total) +1: [----------] 9 tests from GmxApiTest (3999 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (5649 ms total) +1: [==========] 9 tests from 1 test suite ran. (4020 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 5.67 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 4.04 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -113030,7 +113092,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -8950186 +2: Setting the LD random seed to 2146284497 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113051,7 +113113,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (201 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (253 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -113070,7 +113132,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -1008997455 +2: Setting the LD random seed to -680657189 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113091,13 +113153,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (186 ms) -2: [----------] 2 tests from GmxApiTest (388 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (224 ms) +2: [----------] 2 tests from GmxApiTest (477 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (412 ms total) +2: [==========] 2 tests from 1 test suite ran. (499 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.43 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.51 sec test 3 Start 3: NbLibListedForcesTests @@ -113116,14 +113178,14 @@ 3: [ RUN ] NBlibTest.ListedForceBuffer 3: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 3: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct -3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) +3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (1 ms) 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes -3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) +3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (2 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison -3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) +3: [ OK ] NBlibTest.EndToEndListedComparison (1 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (16 ms) -3: [----------] 8 tests from NBlibTest (16 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (11 ms) +3: [----------] 8 tests from NBlibTest (17 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -113274,7 +113336,7 @@ 4: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec + 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -113471,9 +113533,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (2 ms total) +7: [==========] 57 tests from 3 test suites ran. (1 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.03 sec test 8 Start 8: NbLibTprTests @@ -113518,7 +113580,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (10 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (19 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -113600,7 +113662,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (8 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (16 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -113636,13 +113698,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (7 ms) -8: [----------] 4 tests from TprReaderTest (38 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (15 ms) +8: [----------] 4 tests from TprReaderTest (64 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (59 ms total) +8: [==========] 4 tests from 1 test suite ran. (86 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.07 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.10 sec test 9 Start 9: NbLibIntegrationTests @@ -113725,7 +113787,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (1 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -113844,7 +113906,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (10 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges @@ -113853,7 +113915,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (7 ms total) +11: [----------] 37 tests from ReferenceDataTest (14 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -113892,12 +113954,12 @@ 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (1 ms total) +11: [----------] 4 tests from XvgTests (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (11 ms total) +11: [==========] 75 tests from 7 test suites ran. (17 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -113908,11 +113970,11 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (1 ms) +12: [----------] 1 test from MpiSelfTest (1 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (0 ms total) +12: [==========] 1 test from 1 test suite ran. (1 ms total) 12: [ PASSED ] 1 test. 12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 @@ -114636,7 +114698,7 @@ 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (0 ms) +13: [ OK ] LoggerTest.LogsToFile (7 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams @@ -114645,7 +114707,7 @@ 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (0 ms total) +13: [----------] 7 tests from LoggerTest (7 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -114959,12 +115021,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (6 ms total) +13: [==========] 420 tests from 65 test suites ran. (12 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.02 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.04 sec test 14 Start 14: UtilityMpiUnitTests @@ -115137,7 +115199,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (9 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (3 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -115155,9 +115217,9 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (10 ms total) +15: [==========] 78 tests from 2 test suites ran. (3 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.03 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.02 sec test 16 Start 16: MdlibUnitTest @@ -115209,10 +115271,10 @@ 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (0 ms) +16: [ OK ] PrEbinTest.HandlesAverages (1 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (0 ms total) +16: [----------] 2 tests from PrEbinTest (1 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -115323,9 +115385,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (7 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (3 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (7 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (3 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -115354,42 +115416,42 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (18 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (9 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (5 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (5 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (18 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (20 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -115557,7 +115619,7 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (2 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -115571,9 +115633,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -115581,18 +115643,18 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (14 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (6 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -115875,7 +115937,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (8 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -116158,7 +116220,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (8 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -116441,7 +116503,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (8 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -116724,7 +116786,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (8 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -117007,7 +117069,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (8 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (3 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -117290,7 +117352,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (8 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (3 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -117319,12 +117381,12 @@ 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (6 ms total) +16: [----------] 13 tests from WithParameters/SettleTest (2 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (112 ms total) +16: [==========] 1032 tests from 27 test suites ran. (62 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.24 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.13 sec test 17 Start 17: AwhTest @@ -117350,21 +117412,21 @@ 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood 17: [ OK ] biasGridTest.neighborhood (0 ms) -17: [----------] 1 test from biasGridTest (1 ms total) +17: [----------] 1 test from biasGridTest (0 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (1 ms) +17: [ OK ] BiasSharingTest.SharingWorks (0 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) -17: [----------] 2 tests from BiasSharingTest (3 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (9 ms) +17: [----------] 2 tests from BiasSharingTest (10 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (1 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -117383,7 +117445,7 @@ 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (1 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -117399,14 +117461,14 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (2 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (2 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (2 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (19 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (2 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (11 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -117414,13 +117476,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (14 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (16 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (9 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (11 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (48 ms total) +17: [==========] 27 tests from 10 test suites ran. (37 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.06 sec +17/92 Test #17: AwhTest ................................... Passed 0.05 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -117433,8 +117495,8 @@ 18: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom -18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (0 ms total) +18: [ OK ] DensityFittingTest.SingleAtom (1 ms) +18: [----------] 2 tests from DensityFittingTest (1 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -117525,7 +117587,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -8388689 +19: Setting the LD random seed to 2124403455 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117563,7 +117625,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -411110051 +19: Setting the LD random seed to -536872009 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117576,7 +117638,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (66 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -117601,7 +117663,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -8393217 +19: Setting the LD random seed to -1677738082 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117614,7 +117676,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (58 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -117639,7 +117701,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -610271432 +19: Setting the LD random seed to 1071347699 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117661,7 +117723,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (9 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (82 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -117697,7 +117759,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -14695525 +19: Setting the LD random seed to -209725601 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117721,7 +117783,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (7 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -117745,7 +117807,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to 1735946233 +19: Setting the LD random seed to -1011155981 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -117759,8 +117821,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (31 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (94 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (312 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -117794,9 +117856,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (33 ms total) +19: [==========] 21 tests from 5 test suites ran. (313 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.32 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -117843,7 +117905,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to 737632253 +20: Setting the LD random seed to -35652609 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117856,7 +117918,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) 20: [----------] 6 tests from ColvarsOptionsTest (5 ms total) @@ -117886,7 +117948,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to 1325387727 +20: Setting the LD random seed to 1945010171 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117899,7 +117961,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (84 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -117924,7 +117986,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -142819882 +20: Setting the LD random seed to 1979677630 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117937,7 +117999,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (4 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (2 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -117962,7 +118024,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -1083540481 +20: Setting the LD random seed to -555876633 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117975,7 +118037,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (54 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -118000,7 +118062,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -503374113 +20: Setting the LD random seed to -41943563 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118013,8 +118075,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (16 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (102 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (243 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -118043,7 +118105,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -8502455 +20: Setting the LD random seed to -621086481 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118056,7 +118118,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (4 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (95 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -118081,7 +118143,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -1218384385 +20: Setting the LD random seed to -469813282 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118094,7 +118156,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (100 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -118119,7 +118181,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -4786233 +20: Setting the LD random seed to -67207367 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118132,7 +118194,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (29 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (36 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -118157,7 +118219,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -822085153 +20: Setting the LD random seed to -4463109 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -118179,13 +118241,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (35 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (73 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (99 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (332 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (96 ms total) +20: [==========] 16 tests from 4 test suites ran. (582 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.11 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.59 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -118335,7 +118397,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -21: Setting the LD random seed to 1004789351 +21: Setting the LD random seed to -818184485 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -118348,7 +118410,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1082656899 +21: Setting the LD random seed to -84069377 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -118368,7 +118430,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -137101514 +21: Setting the LD random seed to -3211811 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118388,7 +118450,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -271623426 +21: Setting the LD random seed to -27266059 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118406,7 +118468,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -153344129 +21: Setting the LD random seed to -34621448 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118418,7 +118480,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -4472202 +21: Setting the LD random seed to -268615819 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -118443,13 +118505,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (197 ms) -21: [----------] 8 tests from PlumedOptionsTest (198 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (256 ms) +21: [----------] 8 tests from PlumedOptionsTest (256 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (198 ms total) +21: [==========] 8 tests from 1 test suite ran. (256 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.21 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.27 sec test 22 Start 22: PlumedMDTests @@ -118470,12 +118532,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (30 ms total) +22: [==========] 2 tests from 1 test suite ran. (17 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.04 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.03 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -118529,7 +118591,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -152701195 +23: Setting the LD random seed to -33025 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118567,7 +118629,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to 2038157175 +23: Setting the LD random seed to 1543487422 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118580,7 +118642,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (2 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (1 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -118605,7 +118667,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -537198657 +23: Setting the LD random seed to 2054930399 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118627,7 +118689,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (8 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (19 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -118663,7 +118725,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -1396224013 +23: Setting the LD random seed to -8912995 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118687,8 +118749,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (8 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (24 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (7 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (32 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -118696,7 +118758,7 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (24 ms total) +23: [==========] 12 tests from 4 test suites ran. (32 ms total) 23: [ PASSED ] 12 tests. 23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.06 sec test 24 @@ -118777,7 +118839,7 @@ 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) +25: [----------] 24 tests from Bond/ListedForcesTest (1 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -118846,7 +118908,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (2 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -118885,7 +118947,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -118912,7 +118974,7 @@ 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) +25: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -118951,7 +119013,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -118996,7 +119058,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (0 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -119020,9 +119082,9 @@ 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (19 ms total) +25: [==========] 132 tests from 9 test suites ran. (8 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.02 sec test 26 Start 26: NbnxmTests @@ -119112,7 +119174,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone @@ -119120,19 +119182,19 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom @@ -119304,29 +119366,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -119352,7 +119414,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -119370,11 +119432,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -119400,29 +119462,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -119592,29 +119654,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -119640,29 +119702,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom @@ -119730,11 +119792,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom @@ -119766,11 +119828,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom @@ -119802,9 +119864,9 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom @@ -119838,11 +119900,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support @@ -120203,10 +120265,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (384 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (282 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (384 ms total) +26: [==========] 383 tests from 4 test suites ran. (282 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -120407,7 +120469,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.41 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.30 sec test 27 Start 27: NbnxmGpuTests @@ -120417,7 +120479,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.04 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.03 sec test 28 Start 28: CommandLineUnitTests @@ -120433,7 +120495,7 @@ 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -28: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) +28: [----------] 3 tests from CommandLineHelpModuleTest (0 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -120450,7 +120512,7 @@ 28: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 28: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 28: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -28: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) +28: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) 28: 28: [----------] 6 tests from CommandLineModuleManagerTest 28: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -120509,7 +120571,7 @@ 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 28: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -28: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) +28: [----------] 6 tests from CommandLineProgramContextTest (1 ms total) 28: 28: [----------] 3 tests from OutputNamesTest 28: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -120556,22 +120618,22 @@ 28: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 28: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 28: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles -28: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) +28: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (1 ms) 28: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 28: Value is /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 28: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (2 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (4 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (3 ms total) 28: 28: [----------] Global test environment tear-down 28: [==========] 60 tests from 7 test suites ran. (7 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.02 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.03 sec test 29 Start 29: DomDecTests @@ -120630,7 +120692,7 @@ 30: [----------] Global test environment tear-down 30: [==========] 4 tests from 1 test suite ran. (1 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.04 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.03 sec test 31 Start 31: EwaldUnitTests @@ -120656,7 +120718,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (17 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -120674,7 +120736,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -120704,11 +120766,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -120722,11 +120784,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -120740,11 +120802,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (4 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -120760,9 +120822,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -120816,7 +120878,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread @@ -120830,7 +120892,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread @@ -120848,7 +120910,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread @@ -120871,7 +120933,7 @@ 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (82 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (79 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121130,7 +121192,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (11 ms total) +31: [----------] 64 tests from Pme_SolveTest (7 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121261,7 +121323,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -121392,7 +121454,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (4 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121651,7 +121713,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (10 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (6 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -121701,7 +121763,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (1 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms @@ -121798,7 +121860,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (11 ms total) +31: [----------] 72 tests from Pme_GatherTest (8 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -121808,64 +121870,64 @@ 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) +31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) +31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (4 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (69 ms total) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (40 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (199 ms total) +31: [==========] 407 tests from 9 test suites ran. (152 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121964,7 +122026,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.24 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.18 sec test 32 Start 32: FFTUnitTests @@ -121975,15 +122037,15 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (12 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (9 ms) -32: [----------] 2 tests from ManyFFTTest (15 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (17 ms) +32: [----------] 2 tests from ManyFFTTest (29 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test -32: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) -32: [----------] 1 test from FFTTest (3 ms total) +32: [ OK ] FFTTest.Real2DLength18_15Test (7 ms) +32: [----------] 1 test from FFTTest (7 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -121993,7 +122055,7 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (9 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 @@ -122003,10 +122065,10 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (6 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (13 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (8 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (20 ms total) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (19 ms) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (46 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 @@ -122016,9 +122078,9 @@ 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (41 ms total) +32: [==========] 15 tests from 4 test suites ran. (85 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.08 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.16 sec test 33 Start 33: GpuUtilsUnitTests @@ -122228,9 +122290,9 @@ 33: [----------] 4 tests from AllocatorTest/3 (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 67 tests from 22 test suites ran. (1 ms total) +33: [==========] 67 tests from 22 test suites ran. (0 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.04 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.14 sec test 34 Start 34: HardwareUnitTests @@ -122241,19 +122303,19 @@ 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel -34: [ OK ] CpuInfoTest.SupportLevel (1 ms) -34: [----------] 1 test from CpuInfoTest (1 ms total) +34: [ OK ] CpuInfoTest.SupportLevel (31 ms) +34: [----------] 1 test from CpuInfoTest (31 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (19 ms) +34: [ OK ] HardwareTopologyTest.Execute (59 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (17 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (51 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (16 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (52 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) -34: [----------] 4 tests from HardwareTopologyTest (68 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (51 ms) +34: [----------] 4 tests from HardwareTopologyTest (215 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -122268,7 +122330,7 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (3 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -122276,14 +122338,14 @@ 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (1 ms) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (5 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 @@ -122294,10 +122356,10 @@ 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (0 ms total) +34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -122306,21 +122368,21 @@ 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) +34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (8 ms) +34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (8 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (81 ms total) +34: [==========] 22 tests from 10 test suites ran. (269 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.10 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.30 sec test 35 Start 35: MathUnitTests @@ -122438,9 +122500,9 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (17 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (29 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (17 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (24 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -122449,7 +122511,7 @@ 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (37 ms total) +35: [----------] 14 tests from DensitySimilarityTest (55 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -122528,7 +122590,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (1 ms total) +35: [----------] 21 tests from FunctionTest (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -123109,9 +123171,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (40 ms total) +35: [==========] 328 tests from 41 test suites ran. (57 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.06 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.10 sec test 36 Start 36: MdrunUtilityUnitTests @@ -123155,25 +123217,25 @@ 36: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 36: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced -36: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (0 ms) +36: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (7 ms) 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 36: NOTE: Affinity setting failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) +36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (1 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) +36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (7 ms) 36: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 36: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -36: [----------] 17 tests from ThreadAffinityTest (1 ms total) +36: [----------] 17 tests from ThreadAffinityTest (17 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (2 ms total) +36: [==========] 21 tests from 2 test suites ran. (17 ms total) 36: [ PASSED ] 21 tests. -36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.02 sec +36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.04 sec test 37 Start 37: MdrunUtilityMpiUnitTests @@ -123184,40 +123246,40 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (63 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (83 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (42 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) +37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (49 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (137 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (6 ms total) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (110 ms) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (487 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (117 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (70 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (108 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (21 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (7 ms) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (326 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (13 ms total) +37: [==========] 13 tests from 2 test suites ran. (814 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.03 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.84 sec test 38 Start 38: MDSpanTests @@ -123347,10 +123409,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (56 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (625 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (295 ms) -39: [----------] 2 tests from CheckpointDataTest (352 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (1186 ms) +39: [----------] 2 tests from CheckpointDataTest (1811 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -123539,9 +123601,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (354 ms total) +39: [==========] 97 tests from 7 test suites ran. (1812 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.37 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 1.83 sec test 40 Start 40: OnlineHelpUnitTests @@ -123897,7 +123959,7 @@ 41: [----------] 7 tests from TreeValueSupportTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (2 ms total) +41: [==========] 112 tests from 18 test suites ran. (1 ms total) 41: [ PASSED ] 112 tests. 41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 @@ -123995,12 +124057,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (4 ms total) +42: [==========] 37 tests from 5 test suites ran. (2 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.01 sec test 43 Start 43: RandomUnitTests @@ -124130,7 +124192,7 @@ 43: [----------] Global test environment tear-down 43: [==========] 44 tests from 10 test suites ran. (1 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.01 sec test 44 Start 44: RestraintTests @@ -124147,7 +124209,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 1 test from 1 test suite ran. (0 ms total) 44: [ PASSED ] 1 test. -44/92 Test #44: RestraintTests ............................ Passed 0.01 sec +44/92 Test #44: RestraintTests ............................ Passed 0.04 sec test 45 Start 45: TableUnitTests @@ -124162,7 +124224,7 @@ 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (7 ms) +45: [ OK ] SplineTableTest/0.LJ12 (5 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -124170,14 +124232,14 @@ 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (9 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (11 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (9 ms) 45: [ RUN ] SplineTableTest/0.Simd -45: [ OK ] SplineTableTest/0.Simd (2 ms) +45: [ OK ] SplineTableTest/0.Simd (1 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) -45: [----------] 10 tests from SplineTableTest/0 (46 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (8 ms) +45: [----------] 10 tests from SplineTableTest/0 (36 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -124185,7 +124247,7 @@ 45: [ RUN ] SplineTableTest/1.Sinc 45: [ OK ] SplineTableTest/1.Sinc (0 ms) 45: [ RUN ] SplineTableTest/1.LJ12 -45: [ OK ] SplineTableTest/1.LJ12 (15 ms) +45: [ OK ] SplineTableTest/1.LJ12 (11 ms) 45: [ RUN ] SplineTableTest/1.PmeCorrection 45: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -124193,19 +124255,19 @@ 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions -45: [ OK ] SplineTableTest/1.TwoFunctions (28 ms) +45: [ OK ] SplineTableTest/1.TwoFunctions (23 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions -45: [ OK ] SplineTableTest/1.ThreeFunctions (31 ms) +45: [ OK ] SplineTableTest/1.ThreeFunctions (25 ms) 45: [ RUN ] SplineTableTest/1.Simd -45: [ OK ] SplineTableTest/1.Simd (5 ms) +45: [ OK ] SplineTableTest/1.Simd (4 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions -45: [ OK ] SplineTableTest/1.SimdTwoFunctions (26 ms) -45: [----------] 10 tests from SplineTableTest/1 (110 ms total) +45: [ OK ] SplineTableTest/1.SimdTwoFunctions (19 ms) +45: [----------] 10 tests from SplineTableTest/1 (85 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (156 ms total) +45: [==========] 20 tests from 2 test suites ran. (122 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.17 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.14 sec test 46 Start 46: TaskAssignmentUnitTests @@ -124310,7 +124372,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (1 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124322,7 +124384,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (2 ms) +48: [ OK ] IndexTest.WriteIndexWorks (99 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124334,8 +124396,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) -48: [----------] 3 tests from IndexTest (7 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (5 ms) +48: [----------] 3 tests from IndexTest (106 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -124382,7 +124444,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (1 ms total) +48: [----------] 13 tests from StringTableTest (0 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -124414,7 +124476,7 @@ 48: 48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 -48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (0 ms) +48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (1 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 @@ -124629,15 +124691,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (9 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (4 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (18 ms total) +48: [==========] 153 tests from 10 test suites ran. (112 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.03 sec +48/92 Test #48: TopologyTest .............................. Passed 0.19 sec test 49 Start 49: PullTest @@ -125049,7 +125111,7 @@ 50: 50: [----------] 56 tests from SimdMathTest 50: [ RUN ] SimdMathTest.generateTestPointsDouble -50: [ OK ] SimdMathTest.generateTestPointsDouble (0 ms) +50: [ OK ] SimdMathTest.generateTestPointsDouble (73 ms) 50: [ RUN ] SimdMathTest.copysign 50: [ OK ] SimdMathTest.copysign (0 ms) 50: [ RUN ] SimdMathTest.invsqrt @@ -125075,7 +125137,7 @@ 50: [ RUN ] SimdMathTest.log 50: [ OK ] SimdMathTest.log (0 ms) 50: [ RUN ] SimdMathTest.exp2 -50: [ OK ] SimdMathTest.exp2 (1 ms) +50: [ OK ] SimdMathTest.exp2 (0 ms) 50: [ RUN ] SimdMathTest.exp2Unsafe 50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp @@ -125095,7 +125157,7 @@ 50: [ RUN ] SimdMathTest.cos 50: [ OK ] SimdMathTest.cos (0 ms) 50: [ RUN ] SimdMathTest.tan -50: [ OK ] SimdMathTest.tan (1 ms) +50: [ OK ] SimdMathTest.tan (2 ms) 50: [ RUN ] SimdMathTest.asin 50: [ OK ] SimdMathTest.asin (0 ms) 50: [ RUN ] SimdMathTest.acos @@ -125127,11 +125189,11 @@ 50: [ RUN ] SimdMathTest.logSingleAccuracy 50: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracy -50: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) +50: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 50: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracy -50: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) +50: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracy @@ -125160,7 +125222,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (26 ms total) +50: [----------] 56 tests from SimdMathTest (93 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -125233,9 +125295,9 @@ 50: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 247 tests from 19 test suites ran. (27 ms total) +50: [==========] 247 tests from 19 test suites ran. (94 ms total) 50: [ PASSED ] 247 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.04 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.11 sec test 51 Start 51: CompatibilityHelpersTests @@ -125324,7 +125386,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (430 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (420 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -125339,8 +125401,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (193 ms) -52: [----------] 2 tests from GmxChiTest (683 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (401 ms) +52: [----------] 2 tests from GmxChiTest (917 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -125354,7 +125416,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (95 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (2 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125390,7 +125452,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (92 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125415,7 +125477,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (99 ms) +52: [ OK ] MindistTest.groupWorks (0 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125451,7 +125513,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (97 ms) +52: [ OK ] MindistTest.resPerTimeWorks (2 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125464,7 +125526,7 @@ 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (388 ms total) +52: [----------] 10 tests from MindistTest (8 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -125474,14 +125536,14 @@ 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (98 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (6 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125511,7 +125573,7 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (7 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125534,7 +125596,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125557,7 +125619,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125581,7 +125643,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125605,7 +125667,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125651,13 +125713,13 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (110 ms total) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (0 ms) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (20 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (1182 ms total) +52: [==========] 31 tests from 4 test suites ran. (946 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 1.20 sec +52/92 Test #52: GmxAnaTest ................................ Passed 0.97 sec test 53 Start 53: GmxPreprocessTests @@ -125691,8 +125753,8 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 -53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -53: [----------] 4 tests from GenconfTest (1 ms total) +53: [ OK ] GenconfTest.nbox_rot_Works (6 ms) +53: [----------] 4 tests from GenconfTest (7 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -125742,7 +125804,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to 503784447 +53: Setting the LD random seed to -1616657993 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125762,7 +125824,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (177 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (271 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -125794,7 +125856,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to -37900353 +53: Setting the LD random seed to -17383898 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125811,8 +125873,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (271 ms) -53: [----------] 2 tests from GenionTest (449 ms total) +53: [ OK ] GenionTest.NoIonPlacement (216 ms) +53: [----------] 2 tests from GenionTest (488 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -125830,8 +125892,8 @@ 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' -53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -53: [----------] 1 test from GenRestrTest (1 ms total) +53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) +53: [----------] 1 test from GenRestrTest (0 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -125900,7 +125962,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -53: Setting the LD random seed to -679644171 +53: Setting the LD random seed to 2078259199 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125908,7 +125970,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -823665145 +53: Setting gen_seed to -671625421 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125924,7 +125986,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (49 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -125954,7 +126016,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -201335970 +53: Setting the LD random seed to 2045655935 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125962,7 +126024,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2138045931 +53: Setting gen_seed to 1334810043 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125978,9 +126040,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (119 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (14 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -872694833 +53: Setting the LD random seed to -1351442737 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125988,7 +126050,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1488987398 +53: Setting gen_seed to -603980833 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -126004,8 +126066,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (209 ms) -53: [----------] 3 tests from GromppDirectiveTest (378 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (34 ms) +53: [----------] 3 tests from GromppDirectiveTest (51 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -126039,7 +126101,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 53: 53: Output configuration contains 8 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (0 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 53: Initialising inter-atomic distances... 53: @@ -126178,7 +126240,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (6 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -126215,7 +126277,7 @@ 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -53: [----------] 6 tests from InsertMoleculesTest (6 ms total) +53: [----------] 6 tests from InsertMoleculesTest (9 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -126248,27 +126310,27 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) +53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (6 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (108 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (14 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (5 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (18 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (5 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (19 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) +53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: @@ -126386,7 +126448,7 @@ 53: 53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (3 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: @@ -126395,7 +126457,7 @@ 53: 53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (5 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (2 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: @@ -126469,7 +126531,7 @@ 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (3 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch @@ -126490,7 +126552,7 @@ 53: after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -126499,7 +126561,7 @@ 53: after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -126508,7 +126570,7 @@ 53: simulation after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (7 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -126522,7 +126584,7 @@ 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (175 ms total) +53: [----------] 35 tests from GetIrTest (115 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -126565,7 +126627,7 @@ 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: -53: [ OK ] SolvateTest.cs_box_Works (2 ms) +53: [ OK ] SolvateTest.cs_box_Works (1 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126608,7 +126670,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (11 ms) +53: [ OK ] SolvateTest.cs_cp_Works (15 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126653,7 +126715,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (61 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (18 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126697,7 +126759,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (7 ms) +53: [ OK ] SolvateTest.shell_Works (5 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126744,7 +126806,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (106 ms) +53: [ OK ] SolvateTest.update_Topology_Works (213 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -126785,8 +126847,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (146 ms) -53: [----------] 6 tests from SolvateTest (336 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (3 ms) +53: [----------] 6 tests from SolvateTest (258 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -126829,7 +126891,7 @@ 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/U_B 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/U_B (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quartic_Angles -53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quartic_Angles (0 ms) +53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Quartic_Angles (1 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Angles 53: [ OK ] InteractionFunctionKind/ConvertInteractionsTest.Works/Tab__Angles (0 ms) 53: [ RUN ] InteractionFunctionKind/ConvertInteractionsTest.Works/Proper_Dih_ @@ -127099,19 +127161,19 @@ 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (5 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -5111857 +53: Setting the LD random seed to -470024721 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (165 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to 1072660428 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (107 ms) +53: Setting the LD random seed to -1631588357 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (22 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127133,7 +127195,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -138428489 +53: Setting the LD random seed to 1877405658 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127141,7 +127203,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -42111119 +53: Setting gen_seed to 1977397114 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127157,7 +127219,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (52 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (15 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127179,7 +127241,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 1004535487 +53: Setting the LD random seed to -136365131 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127187,7 +127249,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -273188881 +53: Setting gen_seed to -54919876 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127203,7 +127265,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127225,7 +127287,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1076257313 +53: Setting the LD random seed to 2147482875 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127233,7 +127295,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1075421191 +53: Setting gen_seed to -8393734 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127249,7 +127311,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (147 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127271,7 +127333,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -6313486 +53: Setting the LD random seed to -559186001 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127279,7 +127341,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -30474274 +53: Setting gen_seed to -134250674 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127295,12 +127357,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (93 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to 1466365429 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (72 ms) +53: Setting the LD random seed to -1145178733 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to 1893728255 +53: Setting the LD random seed to 725581583 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127308,15 +127370,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -104024065 +53: Setting gen_seed to -541171809 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (106 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (54 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -2109570 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (92 ms) +53: Setting the LD random seed to -537040905 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -151405319 +53: Setting the LD random seed to 1599471599 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127324,12 +127386,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1093276034 +53: Setting gen_seed to -426003777 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (54 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to -150996225 +53: Setting the LD random seed to 1877925865 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127337,12 +127399,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1862254463 +53: Setting gen_seed to -782250554 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (136 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (28 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to 396230606 +53: Setting the LD random seed to -14753890 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127350,12 +127412,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -101188610 +53: Setting gen_seed to 753892797 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (28 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -50536449 +53: Setting the LD random seed to -1648443817 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127363,12 +127425,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -403704913 +53: Setting gen_seed to -85197126 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (97 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (27 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -706740676 +53: Setting the LD random seed to -681198665 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127376,12 +127438,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -394497 +53: Setting gen_seed to 1595776888 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (101 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (28 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to 1945776040 +53: Setting the LD random seed to 1475310911 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127389,12 +127451,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -21532674 +53: Setting gen_seed to -271648129 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (103 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (19 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -713326880 +53: Setting the LD random seed to 1591472043 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127402,10 +127464,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1610627108 +53: Setting gen_seed to 2094939645 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (94 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (26 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127427,7 +127489,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -2359817 +53: Setting the LD random seed to -35722753 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127435,7 +127497,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -31359141 +53: Setting gen_seed to -6422569 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127451,7 +127513,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (130 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127473,7 +127535,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -805306433 +53: Setting the LD random seed to 1039381951 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127481,7 +127543,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -17024103 +53: Setting gen_seed to 860741491 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127497,16 +127559,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to 1952968565 +53: Setting the LD random seed to 2088201213 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (87 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (33 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -275815962 +53: Setting the LD random seed to -134260481 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127514,7 +127576,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -51426441 +53: Setting gen_seed to -1073824691 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127530,14 +127592,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (13 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (25 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to 2144907135 +53: Setting the LD random seed to -1347420755 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (15 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127559,7 +127621,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -80254497 +53: Setting the LD random seed to -556027409 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127567,7 +127629,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -33849881 +53: Setting gen_seed to -379470877 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127583,18 +127645,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -8913049 +53: Setting the LD random seed to -1260389393 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (9 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (1692 ms total) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (413 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 215 tests from 15 test suites ran. (3052 ms total) +53: [==========] 215 tests from 15 test suites ran. (1351 ms total) 53: [ PASSED ] 175 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -127637,7 +127699,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 3.08 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 1.39 sec test 54 Start 54: Pdb2gmx1Test @@ -127726,7 +127788,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127809,7 +127871,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127888,7 +127950,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127969,7 +128031,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128052,7 +128114,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128135,7 +128197,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128221,7 +128283,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (13 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128303,7 +128365,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128387,7 +128449,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (36 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128473,7 +128535,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128553,7 +128615,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128636,7 +128698,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128715,7 +128777,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128796,7 +128858,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128879,7 +128941,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128962,7 +129024,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (46 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129048,7 +129110,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129130,7 +129192,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129214,7 +129276,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129300,7 +129362,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129380,7 +129442,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129463,7 +129525,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129542,7 +129604,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129623,7 +129685,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129706,7 +129768,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129789,7 +129851,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129875,7 +129937,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129957,7 +130019,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130041,7 +130103,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (40 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130127,13 +130189,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (700 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (822 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (700 ms total) +54: [==========] 30 tests from 1 test suite ran. (822 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.72 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.84 sec test 55 Start 55: Pdb2gmx2Test @@ -130358,7 +130420,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (46 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130577,7 +130639,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130792,7 +130854,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131009,7 +131071,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131228,7 +131290,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131447,7 +131509,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (34 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131669,7 +131731,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (120 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131887,7 +131949,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (126 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132107,7 +132169,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (100 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132329,7 +132391,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (129 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132545,7 +132607,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132764,7 +132826,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (100 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132979,7 +133041,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133196,7 +133258,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (39 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133415,7 +133477,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133634,7 +133696,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133856,7 +133918,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134074,7 +134136,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134294,7 +134356,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134516,8 +134578,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (467 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (1092 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -134745,7 +134807,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -134974,7 +135036,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135199,7 +135261,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135426,7 +135488,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135655,7 +135717,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135884,7 +135946,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136116,7 +136178,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136344,7 +136406,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (47 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136574,7 +136636,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (61 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136806,7 +136868,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137032,7 +137094,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137261,7 +137323,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137486,7 +137548,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (71 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137713,7 +137775,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (99 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137942,7 +138004,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138171,7 +138233,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138403,7 +138465,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138631,7 +138693,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138861,7 +138923,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -139093,13 +139155,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (496 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (834 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (964 ms total) +55: [==========] 40 tests from 2 test suites ran. (1927 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 0.98 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.96 sec test 56 Start 56: Pdb2gmx3Test @@ -139199,7 +139261,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (41 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139293,7 +139355,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139383,7 +139445,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (40 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139475,7 +139537,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (41 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139569,7 +139631,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139663,7 +139725,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139760,7 +139822,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139853,7 +139915,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139948,7 +140010,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -140045,8 +140107,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (370 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (90 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (454 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -140124,8 +140186,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (13 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (13 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (8 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (8 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -140225,7 +140287,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140326,7 +140388,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140423,7 +140485,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140522,7 +140584,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140623,7 +140685,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140710,7 +140772,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (19 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140811,7 +140873,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140915,7 +140977,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141015,7 +141077,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141117,7 +141179,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141221,7 +141283,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141311,8 +141373,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (352 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (8 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (290 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -141426,7 +141488,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (27 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141620,7 +141682,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (14 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141732,7 +141794,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (15 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141926,7 +141988,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (25 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (13 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142044,7 +142106,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142282,7 +142344,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (23 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (13 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142388,7 +142450,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (18 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142539,8 +142601,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (193 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (14 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (127 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -142684,7 +142746,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (9 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142826,7 +142888,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142968,7 +143030,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (21 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (11 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143110,8 +143172,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (71 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (43 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -143368,7 +143430,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (215 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (149 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143455,7 +143517,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (54 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (32 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143635,7 +143697,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (313 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (191 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143722,13 +143784,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (52 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (635 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (32 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (406 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (1636 ms total) +56: [==========] 39 tests from 6 test suites ran. (1330 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.66 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.36 sec test 57 Start 57: CorrelationsTest @@ -143739,26 +143801,26 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (28 ms) +57: [ OK ] AutocorrTest.EacNormal (66 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (16 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (63 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (27 ms) +57: [ OK ] AutocorrTest.EacCos (111 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (51 ms) +57: [ OK ] AutocorrTest.EacVector (148 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (0 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (35 ms) +57: [ OK ] AutocorrTest.EacP0 (147 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (47 ms) +57: [ OK ] AutocorrTest.EacP1 (122 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (79 ms) +57: [ OK ] AutocorrTest.EacP2 (317 ms) 57: [ RUN ] AutocorrTest.EacP3 57: [ OK ] AutocorrTest.EacP3 (1 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (44 ms) -57: [----------] 10 tests from AutocorrTest (335 ms total) +57: [ OK ] AutocorrTest.EacP4 (170 ms) +57: [----------] 10 tests from AutocorrTest (1150 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 @@ -143768,20 +143830,20 @@ 57: [ RUN ] ExpfitTest.EffnEXPEXP 57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 -57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +57: [ OK ] ExpfitTest.EffnEXP5 (9 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (7 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (13 ms) 57: [ RUN ] ExpfitTest.EffnERF -57: [ OK ] ExpfitTest.EffnERF (1 ms) +57: [ OK ] ExpfitTest.EffnERF (0 ms) 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (1 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (3 ms) +57: [ OK ] ExpfitTest.EffnVAC (2 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (7 ms) -57: [----------] 10 tests from ExpfitTest (27 ms total) +57: [ OK ] ExpfitTest.EffnPRES (13 ms) +57: [----------] 10 tests from ExpfitTest (43 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -143789,9 +143851,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (365 ms total) +57: [==========] 21 tests from 3 test suites ran. (1196 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.38 sec +57/92 Test #57: CorrelationsTest .......................... Passed 1.21 sec test 58 Start 58: AnalysisDataUnitTests @@ -143826,7 +143888,7 @@ 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/0 (0 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -143845,7 +143907,7 @@ 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/1 (0 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -143864,7 +143926,7 @@ 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/2 (0 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -143883,7 +143945,7 @@ 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (0 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -143909,7 +143971,7 @@ 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (2 ms total) +58: [----------] 6 tests from AverageModuleTest (1 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest @@ -143958,7 +144020,7 @@ 58: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from BinAverageModuleTest (1 ms total) +58: [----------] 3 tests from BinAverageModuleTest (0 ms total) 58: 58: [----------] 4 tests from AbstractAverageHistogramTest 58: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -143981,9 +144043,9 @@ 58: [----------] 3 tests from LifetimeModuleTest (0 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (15 ms total) +58: [==========] 69 tests from 14 test suites ran. (10 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.02 sec test 59 Start 59: CoordinateIOTests @@ -144004,8 +144066,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms) -59: [----------] 1 test from OutputSelectorDeathTest (3 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (21 ms) +59: [----------] 1 test from OutputSelectorDeathTest (21 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -144019,7 +144081,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (0 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144031,7 +144093,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (0 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144043,7 +144105,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (0 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144065,10 +144127,10 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (9 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (11 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -144117,7 +144179,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) +59: [ OK ] SetAtomsTest.RemovesExistingAtoms (0 ms) 59: [ RUN ] SetAtomsTest.AddsNewAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144165,8 +144227,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -59: [----------] 5 tests from SetAtomsTest (5 ms total) +59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) +59: [----------] 5 tests from SetAtomsTest (3 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -144235,7 +144297,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144260,7 +144322,7 @@ 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (4 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -144274,7 +144336,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144286,7 +144348,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144299,7 +144361,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (1 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -144332,7 +144394,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144354,7 +144416,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144376,7 +144438,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (1 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144398,8 +144460,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (8 ms total) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (6 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -144413,7 +144475,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144425,7 +144487,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144438,7 +144500,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (2 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -144473,8 +144535,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms) +59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -144499,7 +144561,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144512,7 +144574,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms) -59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) +59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -144549,7 +144611,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (0 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144574,12 +144636,12 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) -59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (43 ms total) +59: [==========] 67 tests from 20 test suites ran. (58 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.06 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.07 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -144601,7 +144663,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -144614,7 +144676,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +60: [ OK ] AngleModuleTest.ComputesDihedrals (0 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 60: Analyzed topology coordinates 60: @@ -144627,7 +144689,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (0 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 60: Analyzed topology coordinates 60: @@ -144640,7 +144702,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (0 ms) 60: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 60: Analyzed topology coordinates 60: @@ -144653,7 +144715,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (0 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 60: Analyzed topology coordinates 60: @@ -144666,7 +144728,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (0 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 60: Reading frames from gro file 'Test system for different angles', 33 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -144694,7 +144756,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +60: [ OK ] AngleModuleTest.ComputesMultipleAngles (0 ms) 60: [ RUN ] AngleModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -144707,7 +144769,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +60: [ OK ] AngleModuleTest.HandlesDynamicSelections (0 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: @@ -144720,7 +144782,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (0 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 60: Analyzed topology coordinates 60: @@ -144734,7 +144796,7 @@ 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -60: [----------] 11 tests from AngleModuleTest (13 ms total) +60: [----------] 11 tests from AngleModuleTest (11 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -144745,7 +144807,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (0 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -144754,7 +144816,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (56 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144763,7 +144825,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (15 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144772,7 +144834,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (34 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144781,8 +144843,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -60: [----------] 5 tests from ClustsizeTest (7 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) +60: [----------] 5 tests from ClustsizeTest (110 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -144801,7 +144863,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 @@ -144814,7 +144876,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (0 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) @@ -144825,13 +144887,13 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (13 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144845,8 +144907,8 @@ 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (12 ms total) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (8 ms) +60: [----------] 4 tests from ConvertTrjModuleTest (29 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -144886,7 +144948,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -144920,7 +144982,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -144937,7 +144999,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -144954,8 +145016,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -60: [----------] 6 tests from DistanceModuleTest (15 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (2 ms) +60: [----------] 6 tests from DistanceModuleTest (13 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -144963,12 +145025,12 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (0 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) 60: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest @@ -145038,7 +145100,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (47 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (36 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -145095,8 +145157,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (48 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (96 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (36 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (73 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -145140,7 +145202,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) +60: [ OK ] MsdModuleTest.oneDimensionalDiffusion (0 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -145154,7 +145216,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) +60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (0 ms) 60: [ RUN ] MsdModuleTest.multipleGroupsWork 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -145194,7 +145256,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1149902849 +60: Setting the LD random seed to -270676077 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145223,7 +145285,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (15 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (11 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -145263,7 +145325,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -1075070997 +60: Setting the LD random seed to 1572798335 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145292,7 +145354,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (248 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (23 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -145328,7 +145390,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -592776 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -8586915 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145357,7 +145419,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (106 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (26 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -145395,7 +145457,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -135856641 +60: Setting the LD random seed to -538968355 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145424,7 +145486,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (19 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (23 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -145460,7 +145522,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -538971905 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -143706153 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145489,7 +145551,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (12 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (27 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -145527,7 +145589,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1254131738 +60: Setting the LD random seed to -353194246 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145556,7 +145618,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (13 ms) +60: [ OK ] MsdModuleTest.molTest (27 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -145596,7 +145658,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -102762657 +60: Setting the LD random seed to -1108349001 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145625,7 +145687,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (14 ms) +60: [ OK ] MsdModuleTest.beginFit (31 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -145665,7 +145727,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -357076245 +60: Setting the LD random seed to 1476374199 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145694,7 +145756,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (13 ms) +60: [ OK ] MsdModuleTest.endFit (30 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -145737,7 +145799,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1869725394 +60: Setting the LD random seed to -386208073 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145766,8 +145828,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms) -60: [----------] 13 tests from MsdModuleTest (464 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (37 ms) +60: [----------] 13 tests from MsdModuleTest (245 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -145782,7 +145844,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (6 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: @@ -145795,7 +145857,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (5 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145808,7 +145870,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 60: Analyzed topology coordinates 60: @@ -145821,7 +145883,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145834,7 +145896,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (0 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145847,7 +145909,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (3 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145860,7 +145922,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (0 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: @@ -145873,7 +145935,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 60: Analyzed topology coordinates 60: @@ -145886,8 +145948,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (10 ms total) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (6 ms) +60: [----------] 9 tests from PairDistanceModuleTest (32 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -145902,12 +145964,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (12 ms) +60: [ OK ] RdfModuleTest.BasicTest (17 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (27 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -145920,7 +145982,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (20 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -145933,7 +145995,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesSurf (4 ms) +60: [ OK ] RdfModuleTest.CalculatesSurf (12 ms) 60: [ RUN ] RdfModuleTest.CalculatesXY 60: Analyzed topology coordinates 60: @@ -145946,8 +146008,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -60: [----------] 5 tests from RdfModuleTest (52 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (27 ms) +60: [----------] 5 tests from RdfModuleTest (104 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -145993,7 +146055,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (5 ms) +60: [ OK ] SasaModuleTest.BasicTest (4 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146037,7 +146099,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesSelectedResidues (2 ms) +60: [ OK ] SasaModuleTest.HandlesSelectedResidues (12 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146081,7 +146143,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) +60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (7 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146125,7 +146187,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (2 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146169,8 +146231,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) -60: [----------] 5 tests from SasaModuleTest (18 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (2 ms) +60: [----------] 5 tests from SasaModuleTest (29 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -146187,7 +146249,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (2 ms) +60: [ OK ] SelectModuleTest.BasicTest (10 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146217,7 +146279,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +60: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (7 ms) 60: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146232,7 +146294,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) +60: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (4 ms) 60: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146247,7 +146309,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (5 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: @@ -146260,7 +146322,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) +60: [ OK ] SelectModuleTest.NormalizesSizes (0 ms) 60: [ RUN ] SelectModuleTest.WritesResidueNumbers 60: Analyzed topology coordinates 60: @@ -146273,7 +146335,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +60: [ OK ] SelectModuleTest.WritesResidueNumbers (0 ms) 60: [ RUN ] SelectModuleTest.WritesResidueIndices 60: Analyzed topology coordinates 60: @@ -146286,8 +146348,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (11 ms total) +60: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) +60: [----------] 8 tests from SelectModuleTest (31 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -146310,7 +146372,7 @@ 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (5 ms total) +60: [----------] 10 tests from SurfaceAreaTest (4 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -146372,7 +146434,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Setting the LD random seed to -1766120449 +60: Setting the LD random seed to -41986241 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -146386,8 +146448,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (182 ms) -60: [----------] 4 tests from TopologyInformation (185 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (231 ms) +60: [----------] 4 tests from TopologyInformation (232 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -146419,7 +146481,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) +60: [ OK ] TrajectoryModuleTest.PlotsXOnly (0 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146434,7 +146496,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) +60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (0 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoForces 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146449,8 +146511,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -60: [----------] 4 tests from TrajectoryModuleTest (5 ms total) +60: [ OK ] TrajectoryModuleTest.HandlesNoForces (0 ms) +60: [----------] 4 tests from TrajectoryModuleTest (3 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -146503,7 +146565,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146536,7 +146598,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146569,7 +146631,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146602,7 +146664,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (22 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146635,7 +146697,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146668,7 +146730,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146701,7 +146763,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146734,7 +146796,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146767,7 +146829,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146800,7 +146862,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146833,7 +146895,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146866,7 +146928,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146899,7 +146961,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146932,7 +146994,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146965,7 +147027,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146998,7 +147060,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147031,7 +147093,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147064,7 +147126,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147097,7 +147159,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147130,7 +147192,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147163,7 +147225,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147196,7 +147258,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147229,7 +147291,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147262,7 +147324,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147295,7 +147357,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147328,7 +147390,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147361,7 +147423,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147394,7 +147456,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147427,7 +147489,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147460,7 +147522,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147493,7 +147555,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147526,7 +147588,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147559,7 +147621,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147592,7 +147654,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (203 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147625,7 +147687,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147658,7 +147720,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147691,7 +147753,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147724,7 +147786,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147757,7 +147819,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147790,7 +147852,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147823,7 +147885,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147856,7 +147918,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147889,7 +147951,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (204 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147922,7 +147984,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147955,7 +148017,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147988,7 +148050,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148021,7 +148083,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148054,7 +148116,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148087,7 +148149,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148120,7 +148182,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148153,7 +148215,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (201 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148186,7 +148248,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (112 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148219,7 +148281,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148252,7 +148314,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148285,7 +148347,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148318,7 +148380,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148351,7 +148413,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148384,7 +148446,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (207 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148417,7 +148479,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148450,7 +148512,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148483,7 +148545,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148516,7 +148578,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148549,7 +148611,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148582,7 +148644,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (97 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148615,7 +148677,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148648,7 +148710,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148681,7 +148743,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148714,7 +148776,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148747,7 +148809,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148780,7 +148842,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148813,7 +148875,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148846,7 +148908,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148879,7 +148941,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148912,7 +148974,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (203 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148945,7 +149007,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148978,7 +149040,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149011,7 +149073,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149044,7 +149106,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (116 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149077,7 +149139,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (29 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149110,7 +149172,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (26 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149143,7 +149205,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149176,7 +149238,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149209,7 +149271,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149242,7 +149304,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (109 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149275,7 +149337,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (203 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149308,7 +149370,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149341,7 +149403,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149374,7 +149436,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (82 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149407,7 +149469,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149440,7 +149502,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149473,7 +149535,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149506,7 +149568,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149539,7 +149601,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149572,7 +149634,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149605,7 +149667,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149638,7 +149700,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149671,7 +149733,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149704,7 +149766,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149737,7 +149799,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149770,7 +149832,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (27 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149803,7 +149865,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149836,7 +149898,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149869,7 +149931,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149902,7 +149964,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (21 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149935,7 +149997,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149968,7 +150030,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150001,7 +150063,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150034,7 +150096,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150067,7 +150129,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150100,7 +150162,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (59 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150133,7 +150195,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150166,7 +150228,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150199,7 +150261,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150232,7 +150294,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150265,7 +150327,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150298,7 +150360,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (53 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150331,7 +150393,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150364,7 +150426,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150397,7 +150459,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150430,7 +150492,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (56 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150463,7 +150525,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150496,7 +150558,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150529,7 +150591,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150562,7 +150624,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150595,7 +150657,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (74 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150628,7 +150690,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (37 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150661,7 +150723,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (117 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150694,7 +150756,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (61 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150727,7 +150789,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150760,7 +150822,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150793,7 +150855,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150826,7 +150888,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150859,7 +150921,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150892,7 +150954,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150925,7 +150987,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150958,7 +151020,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150991,7 +151053,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151024,7 +151086,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151057,7 +151119,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151090,7 +151152,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151123,7 +151185,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (6 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151156,7 +151218,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (104 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151189,7 +151251,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151222,7 +151284,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151255,7 +151317,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151288,7 +151350,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151321,7 +151383,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151354,7 +151416,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151387,7 +151449,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (49 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151420,7 +151482,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151453,7 +151515,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (89 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151486,7 +151548,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151519,7 +151581,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151552,7 +151614,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151585,7 +151647,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151618,7 +151680,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151651,7 +151713,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151684,7 +151746,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151717,7 +151779,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151750,7 +151812,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151783,7 +151845,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151816,7 +151878,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151849,7 +151911,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151882,7 +151944,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151915,7 +151977,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151948,7 +152010,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151981,7 +152043,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152014,7 +152076,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152047,7 +152109,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152080,7 +152142,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152113,7 +152175,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152146,7 +152208,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152179,7 +152241,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152212,7 +152274,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152245,7 +152307,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152278,7 +152340,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152311,7 +152373,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152344,7 +152406,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152377,7 +152439,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152410,7 +152472,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152443,7 +152505,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152476,7 +152538,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152509,7 +152571,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152542,7 +152604,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152575,7 +152637,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (8 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152608,7 +152670,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152641,7 +152703,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152674,7 +152736,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152707,7 +152769,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152740,7 +152802,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152773,7 +152835,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (7 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152806,8 +152868,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (3023 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (7 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (3489 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -152815,20 +152877,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (2 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (9 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -152848,7 +152910,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152866,7 +152928,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152884,7 +152946,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152902,7 +152964,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152920,7 +152982,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152938,7 +153000,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152956,7 +153018,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152974,7 +153036,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152992,7 +153054,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153010,7 +153072,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153028,7 +153090,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153046,7 +153108,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (53 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153064,7 +153126,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153082,7 +153144,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (9 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153100,7 +153162,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153118,7 +153180,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153136,7 +153198,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (92 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153154,7 +153216,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (55 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153172,7 +153234,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153190,7 +153252,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153208,7 +153270,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (9 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153226,7 +153288,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153244,7 +153306,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153262,7 +153324,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (21 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153280,7 +153342,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153298,7 +153360,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153316,7 +153378,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (17 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153334,7 +153396,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/27 (4 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153352,7 +153414,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153388,7 +153450,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153406,7 +153468,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (5 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153425,7 +153487,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153444,7 +153506,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153463,7 +153525,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153482,7 +153544,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153501,7 +153563,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153520,7 +153582,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (127 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153539,7 +153601,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153558,7 +153620,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (29 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (46 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153577,7 +153639,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (30 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153615,7 +153677,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (28 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153634,7 +153696,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (27 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153672,7 +153734,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153691,7 +153753,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (26 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153710,7 +153772,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153730,7 +153792,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (97 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153750,7 +153812,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (88 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (111 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153790,7 +153852,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (25 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (85 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153810,7 +153872,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (28 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (104 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153830,7 +153892,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153850,7 +153912,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (139 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153870,7 +153932,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153890,7 +153952,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153910,7 +153972,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153930,7 +153992,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153950,7 +154012,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153970,7 +154032,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153990,7 +154052,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154010,7 +154072,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (59 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154030,7 +154092,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (57 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154048,7 +154110,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (66 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154066,7 +154128,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (50 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154084,7 +154146,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154102,7 +154164,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154120,7 +154182,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (65 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154138,7 +154200,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (65 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154156,7 +154218,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (54 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154174,7 +154236,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154192,7 +154254,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154210,7 +154272,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154228,7 +154290,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (159 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154246,7 +154308,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (55 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154264,7 +154326,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (218 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154282,7 +154344,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154300,7 +154362,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154318,7 +154380,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154336,7 +154398,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (26 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154354,7 +154416,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (135 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (54 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154372,7 +154434,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (63 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154390,7 +154452,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154408,7 +154470,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (104 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (64 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154426,7 +154488,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (97 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (29 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154444,7 +154506,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154462,7 +154524,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154480,7 +154542,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154498,7 +154560,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154516,7 +154578,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (28 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154534,7 +154596,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154552,7 +154614,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (27 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154570,7 +154632,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (61 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154588,7 +154650,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (31 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154606,8 +154668,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (34 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (3017 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (27 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (4012 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -154633,7 +154695,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (4 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154665,7 +154727,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (128 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (83 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154689,7 +154751,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (4 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154721,13 +154783,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (104 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (246 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (20 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (113 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (7207 ms total) +60: [==========] 393 tests from 21 test suites ran. (8557 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 7.30 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 8.58 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -154752,8 +154814,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (5 ms) -61: [----------] 1 test from DhdlTest (5 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (3 ms) +61: [----------] 1 test from DhdlTest (3 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -154764,8 +154826,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (5 ms) -61: [----------] 1 test from OriresTest (5 ms total) +61: [ OK ] OriresTest.ExtractOrires (3 ms) +61: [----------] 1 test from OriresTest (3 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -154796,7 +154858,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (1 ms) +61: [ OK ] EnergyTest.ExtractEnergy (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154825,7 +154887,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154855,7 +154917,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (0 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -154911,7 +154973,7 @@ 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (5 ms total) +61: [----------] 5 tests from EnergyTest (3 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -154937,7 +154999,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (84 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (228 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -154961,7 +155023,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (126 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (203 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -154985,13 +155047,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (605 ms) -61: [----------] 3 tests from ViscosityTest (816 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (205 ms) +61: [----------] 3 tests from ViscosityTest (638 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (833 ms total) +61: [==========] 12 tests from 5 test suites ran. (648 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.85 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.66 sec test 62 Start 62: ToolUnitTests @@ -155031,7 +155093,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -207228417 +62: Setting the LD random seed to -2359681 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -155061,7 +155123,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -207228417 +62: ld-seed = -2359681 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -157966,12 +158028,12 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (96 ms) +62: [ OK ] DumpTest.WorksWithTpr (5 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (97 ms total) +62: [----------] 2 tests from DumpTest (6 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -158010,7 +158072,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms) +62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -158159,7 +158221,7 @@ 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (0 ms) -62: [----------] 7 tests from GmxMakeNdx (5 ms total) +62: [----------] 7 tests from GmxMakeNdx (3 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -158192,7 +158254,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -6291483 +62: Setting the LD random seed to -17842561 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158225,7 +158287,7 @@ 62: The Cut-off algorithm was used for electrostatic interactions. 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. -62: [ OK ] ReportMethodsTest.ToolEndToEndTest (3 ms) +62: [ OK ] ReportMethodsTest.ToolEndToEndTest (4 ms) 62: [----------] 4 tests from ReportMethodsTest (4 ms total) 62: 62: [----------] 4 tests from ConvertTprTest @@ -158265,7 +158327,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to 2027650687 +62: Setting the LD random seed to -22032497 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158315,7 +158377,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (186 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (413 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -158350,7 +158412,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -537497601 +62: Setting the LD random seed to 2130686879 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158382,7 +158444,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (178 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (306 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -158418,7 +158480,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to 2147409561 +62: Setting the LD random seed to -587673601 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158449,7 +158511,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (188 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (258 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -158484,7 +158546,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -35394785 +62: Setting the LD random seed to -973477685 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158498,8 +158560,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (186 ms) -62: [----------] 4 tests from ConvertTprTest (739 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (257 ms) +62: [----------] 4 tests from ConvertTprTest (1235 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -158537,7 +158599,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -16815385 +62: Setting the LD random seed to 1925167103 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158549,8 +158611,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (169 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (169 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (253 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (253 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -158567,7 +158629,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (4 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158737,8 +158799,8 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (10 ms total) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (4 ms) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (7 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -158805,7 +158867,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (2 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (5 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -158856,7 +158918,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -158898,7 +158960,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -158967,7 +159029,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -159008,7 +159070,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -159070,7 +159132,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -159104,12 +159166,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (17 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (18 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (1492 ms total) +62: [==========] 63 tests from 8 test suites ran. (2209 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 1.51 sec +62/92 Test #62: ToolUnitTests ............................. Passed 2.24 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -159170,7 +159232,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -63: Setting the LD random seed to -85987329 +63: Setting the LD random seed to -1208614994 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159185,8 +159247,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (197 ms) -63: [----------] 1 test from ConvertTprTest (197 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (242 ms) +63: [----------] 1 test from ConvertTprTest (242 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -159243,7 +159305,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -63: Setting the LD random seed to -584418567 +63: Setting the LD random seed to -1746243241 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159256,13 +159318,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (171 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (171 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (254 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (255 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (369 ms total) +63: [==========] 2 tests from 2 test suites ran. (497 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.39 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.51 sec test 64 Start 64: FileIOTests @@ -159289,10 +159351,10 @@ 64: 64: [----------] 2 tests from FileMD5Test 64: [ RUN ] FileMD5Test.CanComputeMD5 -64: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) +64: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -64: [----------] 2 tests from FileMD5Test (1 ms total) +64: [----------] 2 tests from FileMD5Test (0 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -159460,7 +159522,7 @@ 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -160183,7 +160245,7 @@ 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -64: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) +64: [----------] 360 tests from FileTypeMatch/FileTypeTest (0 ms total) 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -160194,12 +160256,12 @@ 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) +64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (9 ms total) +64: [==========] 421 tests from 17 test suites ran. (5 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.03 sec +64/92 Test #64: FileIOTests ............................... Passed 0.02 sec test 65 Start 65: SelectionUnitTests @@ -160244,7 +160306,7 @@ 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -65: [----------] 15 tests from IndexBlockTest (1 ms total) +65: [----------] 15 tests from IndexBlockTest (0 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -160269,7 +160331,7 @@ 65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -65: [----------] 11 tests from IndexMapTest (1 ms total) +65: [----------] 11 tests from IndexMapTest (0 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -160282,13 +160344,13 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (12 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (12 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox 65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC @@ -160298,7 +160360,7 @@ 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (29 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (25 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -160308,10 +160370,10 @@ 65: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 65: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (72 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (59 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -160340,7 +160402,7 @@ 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -65: [----------] 13 tests from PositionCalculationTest (2 ms total) +65: [----------] 13 tests from PositionCalculationTest (1 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -160409,7 +160471,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (6 ms total) +65: [----------] 33 tests from SelectionCollectionTest (4 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -160440,7 +160502,7 @@ 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (1 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -160496,7 +160558,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology @@ -160578,12 +160640,12 @@ 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (34 ms total) +65: [----------] 70 tests from SelectionCollectionDataTest (24 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -160620,7 +160682,7 @@ 65: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -65: [----------] 17 tests from SelectionOptionTest (2 ms total) +65: [----------] 17 tests from SelectionOptionTest (1 ms total) 65: 65: [----------] 9 tests from SelectionFileOptionTest 65: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -160641,12 +160703,12 @@ 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 65: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +65: [----------] 9 tests from SelectionFileOptionTest (0 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (127 ms total) +65: [==========] 201 tests from 11 test suites ran. (96 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.14 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.11 sec test 66 Start 66: MdrunOutputTests @@ -160657,8 +160719,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (27 ms) -66: [----------] 1 test from MdrunTest (27 ms total) +66: [ OK ] MdrunTest.WritesHelp (76 ms) +66: [----------] 1 test from MdrunTest (76 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -160691,7 +160753,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -12648530 +66: Setting the LD random seed to -572834690 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160714,9 +160776,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.164 0.082 199.9 +66: Time: 0.058 0.029 199.7 66: (ns/day) (hour/ns) -66: Performance: 2.110 11.373 +66: Performance: 6.000 4.000 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160731,7 +160793,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (162 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (41 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160762,7 +160824,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -8540897 +66: Setting the LD random seed to -35785122 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160785,9 +160847,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.059 0.029 199.6 +66: Time: 0.238 0.119 199.9 66: (ns/day) (hour/ns) -66: Performance: 5.858 4.097 +66: Performance: 1.450 16.553 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160802,7 +160864,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (35 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (122 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160833,7 +160895,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 1065008815 +66: Setting the LD random seed to 1071619995 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160856,9 +160918,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.057 0.029 199.7 +66: Time: 0.112 0.056 199.8 66: (ns/day) (hour/ns) -66: Performance: 6.009 3.994 +66: Performance: 3.085 7.779 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160873,8 +160935,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (33 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (231 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (122 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (287 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -160928,10 +160990,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.121 0.060 199.8 +66: Time: 0.036 0.018 199.6 66: (ns/day) (hour/ns) -66: Performance: 24.344 0.986 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (66 ms) +66: Performance: 82.469 0.291 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (34 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -160983,11 +161045,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.081 0.040 199.8 +66: Time: 0.133 0.067 199.9 66: (ns/day) (hour/ns) -66: Performance: 36.417 0.659 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (50 ms) -66: [----------] 2 tests from Argon12/OutputFiles (116 ms total) +66: Performance: 22.053 1.088 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (81 ms) +66: [----------] 2 tests from Argon12/OutputFiles (115 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -161014,7 +161076,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -537073027 +66: Setting the LD random seed to -59802002 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161037,10 +161099,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.047 0.024 199.6 +66: Time: 0.119 0.060 199.9 66: (ns/day) (hour/ns) -66: Performance: 25.673 0.935 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (31 ms) +66: Performance: 10.135 2.368 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (80 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161065,7 +161127,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -323114049 +66: Setting the LD random seed to -419897409 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161088,10 +161150,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.051 0.025 199.6 +66: Time: 0.336 0.168 199.9 66: (ns/day) (hour/ns) -66: Performance: 23.751 1.010 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (33 ms) +66: Performance: 3.603 6.662 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (204 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161116,7 +161178,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -184832257 +66: Setting the LD random seed to -83984641 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161139,11 +161201,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.055 0.027 199.8 +66: Time: 0.342 0.171 199.9 66: (ns/day) (hour/ns) -66: Performance: 22.041 1.089 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (35 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (99 ms total) +66: Performance: 3.537 6.785 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (188 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (473 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -161170,7 +161232,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 2147450238 +66: Setting the LD random seed to -694042946 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161192,11 +161254,14 @@ 66: 66: Writing final coordinates. 66: +66: NOTE: 27 % of the run time was spent in pair search, +66: you might want to increase nstlist (this has no effect on accuracy) +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.043 0.022 199.7 +66: Time: 0.356 0.178 199.9 66: (ns/day) (hour/ns) -66: Performance: 11.957 2.007 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (28 ms) +66: Performance: 1.457 16.469 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (286 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -161229,7 +161294,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 805190583 +66: Setting the LD random seed to -1620062273 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161252,10 +161317,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.064 0.032 199.8 +66: Time: 0.023 0.012 198.6 66: (ns/day) (hour/ns) -66: Performance: 8.122 2.955 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (39 ms) +66: Performance: 22.529 1.065 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (30 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161280,7 +161345,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -277611814 +66: Setting the LD random seed to -302776337 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161303,16 +161368,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.045 0.023 199.7 +66: Time: 0.098 0.049 199.8 66: (ns/day) (hour/ns) -66: Performance: 11.449 2.096 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (28 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (96 ms total) +66: Performance: 5.293 4.535 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (53 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (370 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (665 ms total) +66: [==========] 12 tests from 5 test suites ran. (1707 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.68 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 1.73 sec test 67 Start 67: MdrunModulesTests @@ -161350,14 +161415,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -18874757 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -545587671 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (12 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161386,18 +161451,18 @@ 67: Maximum force = 7.39548334240075e+03 on atom 2 67: Norm of force = 2.78250777177324e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2142765054 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1696267498 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (35 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (6 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (79 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161428,18 +161493,18 @@ 67: Maximum force = 6.13219949575544e+03 on atom 2 67: Norm of force = 1.77021426574818e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1505230827 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -563517602 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (16 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (15 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161468,14 +161533,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -214042370 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -612440065 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (30 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161504,25 +161569,25 @@ 67: Maximum force = 6.78276504921089e+03 on atom 2 67: Norm of force = 1.96088640980697e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1272965951 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -537396364 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (25 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -4259844 +67: Setting the LD random seed to -679939149 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (5 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (16 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -161550,7 +161615,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -138414147 +67: Setting the LD random seed to -38603425 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161571,9 +161636,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.389 0.195 199.9 +67: Time: 0.064 0.032 199.8 67: (ns/day) (hour/ns) -67: Performance: 1.331 18.032 +67: Performance: 8.114 2.958 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -161593,12 +161658,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.902 0.451 200.0 +67: Time: 0.072 0.036 199.6 67: (ns/day) (hour/ns) -67: Performance: 0.958 25.064 +67: Performance: 11.927 2.012 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (653 ms) -67: [----------] 9 tests from DensityFittingTest (695 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (85 ms) +67: [----------] 9 tests from DensityFittingTest (317 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -161639,15 +161704,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 45 % of the run time was spent in pair search, +67: NOTE: 29 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 190.0 +67: Time: 0.000 0.000 185.6 67: (ns/day) (hour/ns) -67: Performance: 254.129 0.094 +67: Performance: 556.663 0.043 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1117786641 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -268960009 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161658,7 +161723,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (5 ms) +67: [ OK ] MimicTest.OneQuantumMol (4 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -161697,15 +161762,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 18 % of the run time was spent in pair search, +67: NOTE: 25 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 185.0 +67: Time: 0.000 0.000 182.3 67: (ns/day) (hour/ns) -67: Performance: 404.451 0.059 +67: Performance: 747.191 0.032 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -683692481 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -139858049 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161716,7 +161781,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (4 ms) +67: [ OK ] MimicTest.AllQuantumMol (2 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -161755,15 +161820,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 18 % of the run time was spent in pair search, +67: NOTE: 24 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 184.4 +67: Time: 0.000 0.000 184.5 67: (ns/day) (hour/ns) -67: Performance: 443.017 0.054 +67: Performance: 623.731 0.038 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -231754273 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1839071231 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161774,7 +161839,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (4 ms) +67: [ OK ] MimicTest.TwoQuantumMol (5 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -161813,15 +161878,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 16 % of the run time was spent in pair search, +67: NOTE: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.001 193.0 +67: Time: 0.001 0.000 190.0 67: (ns/day) (hour/ns) -67: Performance: 162.287 0.148 +67: Performance: 312.943 0.077 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1069285341 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1493567449 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -161840,8 +161905,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (14 ms) -67: [----------] 4 tests from MimicTest (30 ms total) +67: [ OK ] MimicTest.BondCuts (9 ms) +67: [----------] 4 tests from MimicTest (21 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -161880,11 +161945,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 39091. +67: IMD: Listening for IMD connection on port 51009. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -738528089 +67: Setting the LD random seed to -556843145 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161907,10 +161972,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.484 0.742 200.0 +67: Time: 1.103 0.552 200.0 67: (ns/day) (hour/ns) -67: Performance: 0.699 34.344 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (811 ms) +67: Performance: 0.940 25.535 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (640 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -161944,7 +162009,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 44255. +67: IMD: Listening for IMD connection on port 51743. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -161960,7 +162025,7 @@ 67: Potential Energy = 1.19770464690297e+03 67: Maximum force = 1.77948604657896e+04 on atom 9 67: Norm of force = 7.87328617833980e+03 -67: Setting the LD random seed to 1325359039 +67: Setting the LD random seed to -459570 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161969,13 +162034,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (69 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (880 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (77 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (717 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (1682 ms total) +67: [==========] 15 tests from 3 test suites ran. (1315 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 1.70 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 1.33 sec test 68 Start 68: MdrunIOTests @@ -162006,7 +162071,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -274240193 +68: Setting the LD random seed to -755121001 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162025,7 +162090,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -162053,7 +162118,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -73023586 +68: Setting the LD random seed to -143198 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162072,7 +162137,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorks (1 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -162106,7 +162171,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -268716041 +68: Setting the LD random seed to -410001 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162125,9 +162190,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (1 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -1394641491 +68: Setting the LD random seed to -297893889 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162146,7 +162211,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (75 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (3 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -162170,7 +162235,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to -348193961 +68: Setting the LD random seed to -10223689 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162189,7 +162254,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (80 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (2 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive 68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord @@ -162220,7 +162285,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -55660033 +68: Setting the LD random seed to 2147476351 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162239,7 +162304,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (22 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (2 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -162265,7 +162330,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -2105377 +68: 2 3 2 Setting the LD random seed to -135299329 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162282,9 +162347,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -1124075575 +68: Setting the LD random seed to -16851095 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162293,8 +162358,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (99 ms) -68: [----------] 9 tests from GromppTest (292 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (3 ms) +68: [----------] 9 tests from GromppTest (21 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -162322,7 +162387,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -147275843 +68: Setting the LD random seed to -21000258 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162345,9 +162410,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.330 0.665 200.0 +68: Time: 0.317 0.158 199.9 68: (ns/day) (hour/ns) -68: Performance: 0.390 61.597 +68: Performance: 1.637 14.659 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162385,10 +162450,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.807 0.403 200.0 +68: Time: 0.071 0.035 199.7 68: (ns/day) (hour/ns) -68: Performance: 0.643 37.346 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (1096 ms) +68: Performance: 7.322 3.278 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (221 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162415,8 +162480,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 6: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to -253297721 +68: Step 0: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -167783425 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162436,12 +162501,13 @@ 68: 68: This run will generate roughly 0 Mb of data 68: -68: Writing final coordinates. +68: NOTE: 37 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.027 0.514 200.0 +68: Time: 0.607 0.303 200.0 68: (ns/day) (hour/ns) -68: Performance: 16.992 1.412 +68: Performance: 0.570 42.136 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162457,7 +162523,7 @@ 68: This can lead to significant performance degradation. 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' -68: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +68: 102 steps, 0.1 ps (continuing from step 1, 0.0 ps). 68: Input file: 68: Run start step 0 68: Run start time 0 ps @@ -162479,10 +162545,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.629 0.314 200.0 +68: Time: 0.032 0.016 199.5 68: (ns/day) (hour/ns) -68: Performance: 0.824 29.114 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (1000 ms) +68: Performance: 547.292 0.044 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (408 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162508,7 +162574,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1107460293 +68: Setting the LD random seed to -608438817 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162531,9 +162597,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.135 0.567 200.0 +68: Time: 0.030 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 0.457 52.543 +68: Performance: 17.204 1.395 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162570,10 +162636,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 17 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.843 0.421 200.0 +68: Time: 0.028 0.014 199.6 68: (ns/day) (hour/ns) -68: Performance: 0.615 39.014 +68: Performance: 18.347 1.308 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 6 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162611,9 +162680,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.829 0.414 200.0 +68: Time: 0.055 0.027 199.7 68: (ns/day) (hour/ns) -68: Performance: 0.626 38.369 +68: Performance: 9.464 2.536 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 8 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162650,10 +162719,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 66 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.984 0.492 200.0 +68: Time: 0.116 0.058 199.9 68: (ns/day) (hour/ns) -68: Performance: 0.527 45.560 +68: Performance: 4.464 5.376 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 @@ -162669,14 +162741,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 30 % of the run time was spent in pair search, +68: NOTE: 36 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 173.5 +68: Time: 0.000 0.000 178.5 68: (ns/day) (hour/ns) -68: Performance: 526.727 0.046 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (2083 ms) +68: Performance: 720.453 0.033 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (144 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162702,7 +162774,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 652212219 +68: Setting the LD random seed to -131398 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162725,9 +162797,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.990 0.495 200.0 +68: Time: 0.030 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 0.523 45.853 +68: Performance: 16.997 1.412 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162765,10 +162837,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.229 0.114 199.9 +68: Time: 0.029 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 3.779 6.351 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (689 ms) +68: Performance: 29.787 0.806 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (46 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162794,7 +162866,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -105385997 +68: Setting the LD random seed to -1073819747 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162817,9 +162889,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.253 0.127 199.9 +68: Time: 0.090 0.045 199.7 68: (ns/day) (hour/ns) -68: Performance: 2.047 11.723 +68: Performance: 5.746 4.177 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Input file: @@ -162839,7 +162911,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (163 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (63 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162865,7 +162937,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -147327515 +68: Setting the LD random seed to -1083756843 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162888,9 +162960,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.019 199.6 +68: Time: 0.040 0.020 199.5 68: (ns/day) (hour/ns) -68: Performance: 13.429 1.787 +68: Performance: 12.954 1.853 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162928,11 +163000,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.019 199.7 +68: Time: 0.020 0.010 199.4 68: (ns/day) (hour/ns) -68: Performance: 13.830 1.735 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (53 ms) -68: [----------] 6 tests from MdrunTerminationTest (5087 ms total) +68: Performance: 26.026 0.922 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (60 ms) +68: [----------] 6 tests from MdrunTerminationTest (944 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -162996,13 +163068,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.106 0.053 199.8 +68: Time: 0.055 0.028 199.6 68: (ns/day) (hour/ns) -68: Performance: 27.733 0.865 +68: Performance: 52.901 0.454 68: trr version: GMX_trn_file (double precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (60 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (48 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -163064,13 +163136,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.070 0.035 199.8 +68: Time: 0.066 0.033 199.8 68: (ns/day) (hour/ns) -68: Performance: 42.117 0.570 +68: Performance: 44.670 0.537 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (41 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (102 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (36 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (84 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163157,9 +163229,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.068 0.034 199.7 +68: Time: 0.048 0.024 199.6 68: (ns/day) (hour/ns) -68: Performance: 43.252 0.555 +68: Performance: 60.926 0.394 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163177,9 +163249,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.201 0.101 199.9 +68: Time: 0.053 0.027 199.3 68: (ns/day) (hour/ns) -68: Performance: 7.733 3.104 +68: Performance: 29.254 0.820 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163197,13 +163269,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.389 0.195 199.9 +68: Time: 0.070 0.035 199.7 68: (ns/day) (hour/ns) -68: Performance: 3.997 6.004 +68: Performance: 22.196 1.081 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (342 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (105 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -163288,9 +163360,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 3.568 1.784 200.0 +68: Time: 0.047 0.024 199.6 68: (ns/day) (hour/ns) -68: Performance: 0.823 29.152 +68: Performance: 61.977 0.387 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163308,9 +163380,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 3.057 1.528 200.0 +68: Time: 0.054 0.027 199.7 68: (ns/day) (hour/ns) -68: Performance: 0.509 47.176 +68: Performance: 28.947 0.829 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163328,13 +163400,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 3.260 1.630 200.0 +68: Time: 0.054 0.027 199.5 68: (ns/day) (hour/ns) -68: Performance: 0.477 50.318 +68: Performance: 28.895 0.831 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (5099 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (103 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -163419,9 +163491,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.953 0.977 200.0 +68: Time: 0.315 0.158 200.0 68: (ns/day) (hour/ns) -68: Performance: 1.504 15.957 +68: Performance: 9.323 2.574 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163439,9 +163511,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.960 0.980 200.0 +68: Time: 0.128 0.064 199.9 68: (ns/day) (hour/ns) -68: Performance: 0.794 30.245 +68: Performance: 12.114 1.981 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163459,13 +163531,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.445 0.723 200.0 +68: Time: 0.071 0.036 199.7 68: (ns/day) (hour/ns) -68: Performance: 1.076 22.306 +68: Performance: 21.746 1.104 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (2842 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (278 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -163549,10 +163621,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 25 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.883 0.942 200.0 +68: Time: 0.107 0.053 199.9 68: (ns/day) (hour/ns) -68: Performance: 1.560 15.386 +68: Performance: 27.469 0.874 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163570,9 +163645,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.105 0.053 199.9 +68: Time: 0.481 0.240 200.0 68: (ns/day) (hour/ns) -68: Performance: 14.800 1.622 +68: Performance: 3.235 7.420 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163590,13 +163665,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.107 0.054 199.8 +68: Time: 0.141 0.071 199.8 68: (ns/day) (hour/ns) -68: Performance: 14.514 1.654 +68: Performance: 11.020 2.178 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (1361 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (381 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -163666,9 +163741,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.140 0.070 199.9 +68: Time: 0.085 0.043 199.8 68: (ns/day) (hour/ns) -68: Performance: 20.994 1.143 +68: Performance: 34.424 0.697 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163685,9 +163760,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.068 0.034 199.8 +68: Time: 0.105 0.052 199.9 68: (ns/day) (hour/ns) -68: Performance: 22.950 1.046 +68: Performance: 14.819 1.620 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163704,13 +163779,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.058 0.029 199.7 +68: Time: 0.097 0.048 199.7 68: (ns/day) (hour/ns) -68: Performance: 26.897 0.892 +68: Performance: 16.042 1.496 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (151 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (196 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -163782,9 +163857,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.8 +68: Time: 0.055 0.027 199.7 68: (ns/day) (hour/ns) -68: Performance: 44.409 0.540 +68: Performance: 53.518 0.448 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 @@ -163803,9 +163878,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.099 0.049 199.7 +68: Time: 0.054 0.027 199.7 68: (ns/day) (hour/ns) -68: Performance: 15.715 1.527 +68: Performance: 28.891 0.831 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 @@ -163824,13 +163899,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.074 0.037 199.8 +68: Time: 0.069 0.034 199.8 68: (ns/day) (hour/ns) -68: Performance: 20.960 1.145 +68: Performance: 22.639 1.060 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (131 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (103 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -163904,9 +163979,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.022 199.7 +68: Time: 0.039 0.020 199.6 68: (ns/day) (hour/ns) -68: Performance: 68.107 0.352 +68: Performance: 75.217 0.319 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163923,9 +163998,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.059 0.029 199.7 +68: Time: 0.049 0.025 199.5 68: (ns/day) (hour/ns) -68: Performance: 26.408 0.909 +68: Performance: 31.509 0.762 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163942,13 +164017,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.060 0.030 199.8 +68: Time: 0.216 0.108 199.9 68: (ns/day) (hour/ns) -68: Performance: 25.970 0.924 +68: Performance: 7.199 3.334 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (101 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (204 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -164024,9 +164099,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.223 0.111 199.9 +68: Time: 2.041 1.021 200.0 68: (ns/day) (hour/ns) -68: Performance: 13.193 1.819 +68: Performance: 1.439 16.675 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -164045,9 +164120,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.063 0.032 199.7 +68: Time: 0.864 0.432 200.0 68: (ns/day) (hour/ns) -68: Performance: 24.560 0.977 +68: Performance: 1.799 13.341 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -164066,13 +164141,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.104 0.052 199.7 +68: Time: 0.675 0.337 200.0 68: (ns/day) (hour/ns) -68: Performance: 14.926 1.608 +68: Performance: 2.304 10.415 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (208 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (1888 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -164177,9 +164252,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.045 199.8 +68: Time: 0.055 0.027 199.7 68: (ns/day) (hour/ns) -68: Performance: 32.282 0.743 +68: Performance: 53.674 0.447 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164197,9 +164272,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.132 0.066 199.8 +68: Time: 0.141 0.071 199.8 68: (ns/day) (hour/ns) -68: Performance: 11.732 2.046 +68: Performance: 10.985 2.185 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164217,13 +164292,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.3 +68: Time: 0.085 0.043 199.6 68: (ns/day) (hour/ns) -68: Performance: 50.131 0.479 +68: Performance: 18.216 1.318 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (148 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (164 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -164328,9 +164403,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.5 +68: Time: 0.068 0.034 199.7 68: (ns/day) (hour/ns) -68: Performance: 63.698 0.377 +68: Performance: 43.434 0.553 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164348,9 +164423,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.080 0.040 199.8 +68: Time: 0.208 0.104 199.9 68: (ns/day) (hour/ns) -68: Performance: 19.353 1.240 +68: Performance: 7.455 3.219 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164368,13 +164443,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.8 +68: Time: 0.114 0.057 199.8 68: (ns/day) (hour/ns) -68: Performance: 20.571 1.167 +68: Performance: 13.612 1.763 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (116 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (245 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -164479,9 +164554,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.067 0.033 199.9 +68: Time: 0.035 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 44.094 0.544 +68: Performance: 84.576 0.284 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164499,9 +164574,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.069 0.034 199.9 +68: Time: 0.044 0.022 199.7 68: (ns/day) (hour/ns) -68: Performance: 22.639 1.060 +68: Performance: 35.198 0.682 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164518,14 +164593,17 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 51 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.099 0.050 199.9 +68: Time: 0.347 0.174 199.9 68: (ns/day) (hour/ns) -68: Performance: 15.625 1.536 +68: Performance: 4.476 5.362 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (133 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (238 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -164630,9 +164708,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.075 0.038 199.9 +68: Time: 0.084 0.042 199.8 68: (ns/day) (hour/ns) -68: Performance: 38.998 0.615 +68: Performance: 35.081 0.684 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164650,9 +164728,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.9 +68: Time: 0.138 0.069 199.8 68: (ns/day) (hour/ns) -68: Performance: 23.634 1.016 +68: Performance: 11.291 2.126 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164669,14 +164747,17 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 49 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.074 0.037 199.9 +68: Time: 0.214 0.107 199.9 68: (ns/day) (hour/ns) -68: Performance: 20.915 1.147 +68: Performance: 7.272 3.300 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (127 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (255 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -164764,9 +164845,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.064 0.032 199.8 +68: Time: 0.139 0.069 199.9 68: (ns/day) (hour/ns) -68: Performance: 45.774 0.524 +68: Performance: 21.169 1.134 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -164783,9 +164864,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.070 0.035 199.8 +68: Time: 0.060 0.030 199.7 68: (ns/day) (hour/ns) -68: Performance: 22.084 1.087 +68: Performance: 26.046 0.921 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -164802,13 +164883,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.027 199.8 +68: Time: 0.062 0.031 199.7 68: (ns/day) (hour/ns) -68: Performance: 28.429 0.844 +68: Performance: 25.048 0.958 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (115 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (439 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -164898,9 +164979,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.075 0.038 199.8 +68: Time: 0.055 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 38.927 0.617 +68: Performance: 53.206 0.451 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 @@ -164919,9 +165000,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.024 199.7 +68: Time: 0.047 0.024 199.5 68: (ns/day) (hour/ns) -68: Performance: 32.002 0.750 +68: Performance: 33.005 0.727 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 @@ -164940,13 +165021,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.5 +68: Time: 0.036 0.018 199.6 68: (ns/day) (hour/ns) -68: Performance: 34.274 0.700 +68: Performance: 43.065 0.557 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (102 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (113 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -165037,10 +165118,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 62 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.081 0.041 199.8 +68: Time: 0.256 0.128 199.9 68: (ns/day) (hour/ns) -68: Performance: 36.217 0.663 +68: Performance: 11.458 2.095 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -165057,9 +165141,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.7 +68: Time: 0.041 0.021 199.6 68: (ns/day) (hour/ns) -68: Performance: 23.628 1.016 +68: Performance: 37.733 0.636 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -165076,13 +165160,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.126 0.063 199.9 68: (ns/day) (hour/ns) -68: Performance: 20.404 1.176 +68: Performance: 12.346 1.944 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (125 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (382 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -165176,9 +165260,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.7 +68: Time: 0.078 0.039 199.8 68: (ns/day) (hour/ns) -68: Performance: 45.206 0.531 +68: Performance: 37.604 0.638 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 @@ -165197,9 +165281,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.022 199.5 +68: Time: 0.030 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 34.561 0.694 +68: Performance: 51.920 0.462 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 @@ -165218,13 +165302,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.068 0.034 199.8 +68: Time: 0.059 0.029 199.7 68: (ns/day) (hour/ns) -68: Performance: 22.695 1.058 +68: Performance: 26.444 0.908 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (114 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (103 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -165375,9 +165459,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.050 0.025 199.6 +68: Time: 1.651 0.826 200.0 68: (ns/day) (hour/ns) -68: Performance: 58.567 0.410 +68: Performance: 1.779 13.493 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165397,9 +165481,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.7 +68: Time: 1.083 0.542 200.0 68: (ns/day) (hour/ns) -68: Performance: 23.489 1.022 +68: Performance: 1.436 16.716 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165419,13 +165503,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.125 0.063 199.8 +68: Time: 2.064 1.032 200.0 68: (ns/day) (hour/ns) -68: Performance: 12.406 1.935 +68: Performance: 0.753 31.852 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (175 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (2442 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -165576,9 +165660,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.363 0.182 199.9 +68: Time: 0.272 0.136 199.9 68: (ns/day) (hour/ns) -68: Performance: 8.082 2.969 +68: Performance: 10.797 2.223 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165598,9 +165682,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.078 0.039 199.7 +68: Time: 0.060 0.030 199.6 68: (ns/day) (hour/ns) -68: Performance: 19.862 1.208 +68: Performance: 26.052 0.921 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165620,13 +165704,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.6 +68: Time: 0.077 0.038 199.6 68: (ns/day) (hour/ns) -68: Performance: 23.961 1.002 +68: Performance: 20.277 1.184 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (371 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (324 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -165777,9 +165861,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.086 0.043 199.7 +68: Time: 0.399 0.200 199.9 68: (ns/day) (hour/ns) -68: Performance: 34.064 0.705 +68: Performance: 7.354 3.264 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165799,9 +165883,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.104 0.052 199.7 +68: Time: 0.101 0.050 199.7 68: (ns/day) (hour/ns) -68: Performance: 14.942 1.606 +68: Performance: 15.448 1.554 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165821,13 +165905,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.7 +68: Time: 0.315 0.158 199.9 68: (ns/day) (hour/ns) -68: Performance: 21.572 1.113 +68: Performance: 4.932 4.866 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (173 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (473 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -165978,9 +166062,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.306 0.153 199.9 +68: Time: 0.155 0.077 199.9 68: (ns/day) (hour/ns) -68: Performance: 9.611 2.497 +68: Performance: 18.976 1.265 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166000,9 +166084,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.119 0.060 199.8 +68: Time: 0.101 0.051 199.7 68: (ns/day) (hour/ns) -68: Performance: 13.067 1.837 +68: Performance: 15.364 1.562 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166022,13 +166106,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.8 +68: Time: 0.117 0.058 199.8 68: (ns/day) (hour/ns) -68: Performance: 12.555 1.912 +68: Performance: 13.313 1.803 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (307 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (272 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -166161,10 +166245,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 11 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.041 0.520 200.0 +68: Time: 0.079 0.039 199.7 68: (ns/day) (hour/ns) -68: Performance: 2.822 8.505 +68: Performance: 37.257 0.644 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166183,9 +166270,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.742 0.371 200.0 +68: Time: 0.143 0.072 199.8 68: (ns/day) (hour/ns) -68: Performance: 2.096 11.450 +68: Performance: 10.858 2.210 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166204,13 +166291,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.7 +68: Time: 0.110 0.055 199.7 68: (ns/day) (hour/ns) -68: Performance: 20.318 1.181 +68: Performance: 14.134 1.698 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (997 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (261 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -166346,9 +166433,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.075 0.038 199.7 +68: Time: 0.281 0.140 199.9 68: (ns/day) (hour/ns) -68: Performance: 39.153 0.613 +68: Performance: 10.460 2.294 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 @@ -166369,9 +166456,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.133 0.066 199.8 +68: Time: 0.283 0.142 199.9 68: (ns/day) (hour/ns) -68: Performance: 11.696 2.052 +68: Performance: 5.484 4.376 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 @@ -166392,13 +166479,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.036 199.8 +68: Time: 0.096 0.048 199.8 68: (ns/day) (hour/ns) -68: Performance: 21.770 1.102 +68: Performance: 16.200 1.481 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (281 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (603 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -166536,9 +166623,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.062 0.031 199.5 +68: Time: 0.113 0.056 199.8 68: (ns/day) (hour/ns) -68: Performance: 47.238 0.508 +68: Performance: 26.049 0.921 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166557,9 +166644,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.142 0.071 199.8 +68: Time: 0.081 0.041 199.7 68: (ns/day) (hour/ns) -68: Performance: 10.972 2.187 +68: Performance: 19.134 1.254 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166578,13 +166665,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.085 0.043 199.7 +68: Time: 0.080 0.040 199.7 68: (ns/day) (hour/ns) -68: Performance: 18.219 1.317 +68: Performance: 19.485 1.232 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (202 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (266 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -166724,9 +166811,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.046 199.7 +68: Time: 0.744 0.372 200.0 68: (ns/day) (hour/ns) -68: Performance: 32.142 0.747 +68: Performance: 3.945 6.084 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 @@ -166747,9 +166834,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.123 0.062 199.7 +68: Time: 0.151 0.076 199.8 68: (ns/day) (hour/ns) -68: Performance: 12.588 1.907 +68: Performance: 10.263 2.338 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 @@ -166770,14 +166857,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.085 0.043 199.8 +68: Time: 0.056 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 18.203 1.318 +68: Performance: 27.703 0.866 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (235 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (13968 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (621 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (10470 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -166896,9 +166983,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.138 0.069 199.7 +68: Time: 0.137 0.069 199.8 68: (ns/day) (hour/ns) -68: Performance: 21.311 1.126 +68: Performance: 21.429 1.120 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166916,9 +167003,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.104 0.052 199.6 +68: Time: 0.116 0.058 199.6 68: (ns/day) (hour/ns) -68: Performance: 14.933 1.607 +68: Performance: 13.426 1.788 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166936,13 +167023,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.121 0.061 199.8 +68: Time: 0.168 0.084 199.8 68: (ns/day) (hour/ns) -68: Performance: 12.791 1.876 +68: Performance: 9.235 2.599 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (244 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (282 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -167059,9 +167146,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.196 0.098 199.5 +68: Time: 0.048 0.024 199.6 68: (ns/day) (hour/ns) -68: Performance: 14.959 1.604 +68: Performance: 60.927 0.394 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167079,9 +167166,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 198.9 +68: Time: 0.457 0.229 199.9 68: (ns/day) (hour/ns) -68: Performance: 33.546 0.715 +68: Performance: 3.403 7.053 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167099,13 +167186,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.209 0.104 199.8 +68: Time: 0.134 0.067 199.8 68: (ns/day) (hour/ns) -68: Performance: 7.448 3.222 +68: Performance: 11.575 2.073 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (358 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (368 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -167222,9 +167309,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.149 0.075 199.9 +68: Time: 0.137 0.068 199.9 68: (ns/day) (hour/ns) -68: Performance: 19.638 1.222 +68: Performance: 21.484 1.117 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167242,9 +167329,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.137 0.068 199.9 +68: Time: 0.085 0.042 199.8 68: (ns/day) (hour/ns) -68: Performance: 11.368 2.111 +68: Performance: 18.297 1.312 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167262,13 +167349,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.344 0.172 199.9 +68: Time: 0.269 0.135 199.9 68: (ns/day) (hour/ns) -68: Performance: 4.522 5.307 +68: Performance: 5.773 4.157 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (355 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (334 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -167384,10 +167471,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 67 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.748 0.374 200.0 +68: Time: 0.368 0.184 200.0 68: (ns/day) (hour/ns) -68: Performance: 3.929 6.109 +68: Performance: 7.976 3.009 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167404,10 +167494,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 35 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.148 0.074 199.9 +68: Time: 0.683 0.341 200.0 68: (ns/day) (hour/ns) -68: Performance: 10.477 2.291 +68: Performance: 2.278 10.535 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167425,13 +167518,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.223 0.111 199.9 +68: Time: 0.158 0.079 199.8 68: (ns/day) (hour/ns) -68: Performance: 6.985 3.436 +68: Performance: 9.854 2.436 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (606 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (652 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -167531,9 +167624,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.158 0.079 199.9 +68: Time: 0.128 0.064 199.8 68: (ns/day) (hour/ns) -68: Performance: 18.609 1.290 +68: Performance: 22.854 1.050 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167550,9 +167643,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.111 0.056 199.7 +68: Time: 0.091 0.046 199.7 68: (ns/day) (hour/ns) -68: Performance: 13.959 1.719 +68: Performance: 17.014 1.411 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167569,13 +167662,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.227 0.114 199.9 +68: Time: 0.060 0.030 199.7 68: (ns/day) (hour/ns) -68: Performance: 6.847 3.505 +68: Performance: 25.765 0.931 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (311 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (254 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -167677,9 +167770,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.118 0.059 199.8 +68: Time: 0.083 0.042 199.7 68: (ns/day) (hour/ns) -68: Performance: 24.946 0.962 +68: Performance: 35.298 0.680 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 @@ -167698,9 +167791,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.393 0.197 199.9 +68: Time: 0.103 0.052 199.7 68: (ns/day) (hour/ns) -68: Performance: 3.953 6.072 +68: Performance: 15.029 1.597 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 @@ -167719,13 +167812,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.437 0.719 200.0 +68: Time: 0.055 0.028 199.6 68: (ns/day) (hour/ns) -68: Performance: 1.082 22.179 +68: Performance: 27.972 0.858 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (1168 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (427 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -167829,9 +167922,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.129 0.065 199.8 +68: Time: 0.060 0.030 199.7 68: (ns/day) (hour/ns) -68: Performance: 22.760 1.054 +68: Performance: 48.757 0.492 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167848,9 +167941,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.094 0.047 199.5 +68: Time: 0.056 0.028 199.4 68: (ns/day) (hour/ns) -68: Performance: 16.467 1.457 +68: Performance: 27.746 0.865 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167867,13 +167960,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.454 0.227 199.9 +68: Time: 0.090 0.045 199.7 68: (ns/day) (hour/ns) -68: Performance: 3.427 7.002 +68: Performance: 17.310 1.387 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (386 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (183 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -167979,9 +168072,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.407 0.204 199.9 +68: Time: 0.063 0.032 199.7 68: (ns/day) (hour/ns) -68: Performance: 7.210 3.329 +68: Performance: 46.434 0.517 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 @@ -168000,9 +168093,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.089 0.045 199.4 +68: Time: 0.064 0.032 199.4 68: (ns/day) (hour/ns) -68: Performance: 17.368 1.382 +68: Performance: 24.260 0.989 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 @@ -168021,14 +168114,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.357 0.178 199.9 +68: Time: 0.079 0.039 199.5 68: (ns/day) (hour/ns) -68: Performance: 4.360 5.505 +68: Performance: 19.753 1.215 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (497 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (3928 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (272 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2776 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -168104,9 +168197,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.8 +68: Time: 0.434 0.217 199.9 68: (ns/day) (hour/ns) -68: Performance: 38.779 0.619 +68: Performance: 6.762 3.549 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168123,9 +168216,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.080 0.040 199.8 +68: Time: 0.056 0.028 199.6 68: (ns/day) (hour/ns) -68: Performance: 19.321 1.242 +68: Performance: 27.917 0.860 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168142,13 +168235,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.085 0.043 199.8 +68: Time: 0.081 0.040 199.7 68: (ns/day) (hour/ns) -68: Performance: 18.201 1.319 +68: Performance: 19.212 1.249 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (230 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (304 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -168224,9 +168317,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.141 0.071 199.9 +68: Time: 0.144 0.072 199.8 68: (ns/day) (hour/ns) -68: Performance: 20.754 1.156 +68: Performance: 20.449 1.174 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168244,10 +168337,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 24 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.120 0.060 199.9 +68: Time: 0.472 0.236 200.0 68: (ns/day) (hour/ns) -68: Performance: 12.994 1.847 +68: Performance: 3.297 7.279 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168266,13 +168362,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.083 0.042 199.8 +68: Time: 0.214 0.107 199.9 68: (ns/day) (hour/ns) -68: Performance: 18.660 1.286 +68: Performance: 7.275 3.299 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (185 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (484 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -168356,9 +168452,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.7 +68: Time: 1.309 0.654 200.0 68: (ns/day) (hour/ns) -68: Performance: 40.686 0.590 +68: Performance: 2.244 10.693 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168375,9 +168471,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.565 0.283 200.0 +68: Time: 0.114 0.057 199.8 68: (ns/day) (hour/ns) -68: Performance: 2.750 8.726 +68: Performance: 13.586 1.767 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168394,13 +168490,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.102 0.051 199.9 +68: Time: 0.096 0.048 199.8 68: (ns/day) (hour/ns) -68: Performance: 15.215 1.577 +68: Performance: 16.124 1.488 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (392 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (887 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -168486,9 +168582,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.144 0.072 199.9 +68: Time: 0.055 0.028 199.6 68: (ns/day) (hour/ns) -68: Performance: 20.338 1.180 +68: Performance: 52.915 0.454 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168507,9 +168603,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.064 0.032 199.7 +68: Time: 0.125 0.063 199.8 68: (ns/day) (hour/ns) -68: Performance: 24.445 0.982 +68: Performance: 12.419 1.933 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168527,14 +168623,17 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 20 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.087 0.044 199.8 +68: Time: 0.564 0.282 200.0 68: (ns/day) (hour/ns) -68: Performance: 17.854 1.344 +68: Performance: 2.758 8.701 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (172 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (425 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -168607,10 +168706,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 53 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.085 0.043 199.8 +68: Time: 0.353 0.176 200.0 68: (ns/day) (hour/ns) -68: Performance: 34.505 0.696 +68: Performance: 8.329 2.882 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168627,9 +168729,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.146 0.073 199.9 +68: Time: 0.037 0.019 199.5 68: (ns/day) (hour/ns) -68: Performance: 10.614 2.261 +68: Performance: 41.490 0.578 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168646,13 +168748,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.439 0.219 199.9 +68: Time: 0.040 0.028 144.4 68: (ns/day) (hour/ns) -68: Performance: 3.544 6.772 +68: Performance: 28.205 0.851 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (351 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (322 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -168728,9 +168830,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.9 +68: Time: 0.041 0.020 199.6 68: (ns/day) (hour/ns) -68: Performance: 23.728 1.011 +68: Performance: 72.030 0.333 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168749,9 +168851,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.125 0.063 199.9 +68: Time: 0.041 0.020 199.6 68: (ns/day) (hour/ns) -68: Performance: 12.431 1.931 +68: Performance: 38.190 0.628 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168770,13 +168872,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.106 0.053 199.8 +68: Time: 0.057 0.028 199.5 68: (ns/day) (hour/ns) -68: Performance: 14.637 1.640 +68: Performance: 27.445 0.874 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (199 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (108 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -168849,10 +168951,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 46 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.116 0.058 199.9 +68: Time: 0.088 0.044 199.8 68: (ns/day) (hour/ns) -68: Performance: 25.267 0.950 +68: Performance: 33.332 0.720 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168869,9 +168974,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.274 0.137 199.9 +68: Time: 0.061 0.031 199.7 68: (ns/day) (hour/ns) -68: Performance: 5.682 4.224 +68: Performance: 25.305 0.948 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168888,13 +168993,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.110 0.055 199.8 +68: Time: 0.058 0.029 199.6 68: (ns/day) (hour/ns) -68: Performance: 14.082 1.704 +68: Performance: 26.652 0.900 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (371 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (144 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -168970,9 +169075,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.142 0.071 199.9 +68: Time: 0.098 0.049 199.8 68: (ns/day) (hour/ns) -68: Performance: 20.637 1.163 +68: Performance: 30.055 0.799 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168991,9 +169096,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.095 0.048 199.8 +68: Time: 0.076 0.038 199.8 68: (ns/day) (hour/ns) -68: Performance: 16.318 1.471 +68: Performance: 20.519 1.170 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -169012,14 +169117,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.093 0.047 199.7 +68: Time: 0.071 0.036 199.4 68: (ns/day) (hour/ns) -68: Performance: 16.617 1.444 +68: Performance: 21.897 1.096 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (187 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (2089 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (172 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (2850 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169106,9 +169211,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.194 0.097 199.9 +68: Time: 0.056 0.028 199.4 68: (ns/day) (hour/ns) -68: Performance: 15.160 1.583 +68: Performance: 51.927 0.462 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169126,9 +169231,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.036 199.8 +68: Time: 0.053 0.027 199.6 68: (ns/day) (hour/ns) -68: Performance: 21.835 1.099 +68: Performance: 29.226 0.821 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169146,13 +169251,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.218 0.109 199.9 +68: Time: 0.064 0.032 199.1 68: (ns/day) (hour/ns) -68: Performance: 7.140 3.361 +68: Performance: 24.271 0.989 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (255 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (167 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169237,9 +169342,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.166 0.083 199.9 +68: Time: 0.064 0.032 199.8 68: (ns/day) (hour/ns) -68: Performance: 17.711 1.355 +68: Performance: 46.106 0.521 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169256,10 +169361,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 13 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.107 0.053 199.8 +68: Time: 0.126 0.063 199.9 68: (ns/day) (hour/ns) -68: Performance: 14.552 1.649 +68: Performance: 12.345 1.944 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169276,15 +169384,18 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 40 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.095 0.048 199.7 +68: Time: 0.112 0.060 187.5 68: (ns/day) (hour/ns) -68: Performance: 16.270 1.475 +68: Performance: 12.990 1.848 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (200 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (455 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (189 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (356 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169360,9 +169471,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.075 0.038 199.7 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 39.023 0.615 +68: Performance: 85.416 0.281 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169379,9 +169490,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.062 0.031 199.6 +68: Time: 0.038 0.019 199.5 68: (ns/day) (hour/ns) -68: Performance: 25.234 0.951 +68: Performance: 40.591 0.591 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169398,13 +169509,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.089 0.045 199.8 +68: Time: 0.066 0.033 199.7 68: (ns/day) (hour/ns) -68: Performance: 17.462 1.374 +68: Performance: 23.691 1.013 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (131 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (96 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169478,9 +169589,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.109 0.055 199.8 +68: Time: 0.071 0.036 199.7 68: (ns/day) (hour/ns) -68: Performance: 26.924 0.891 +68: Performance: 41.071 0.584 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169497,9 +169608,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.7 +68: Time: 0.053 0.027 199.5 68: (ns/day) (hour/ns) -68: Performance: 21.643 1.109 +68: Performance: 28.999 0.828 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169516,13 +169627,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.074 0.037 199.7 +68: Time: 0.051 0.026 199.7 68: (ns/day) (hour/ns) -68: Performance: 20.985 1.144 +68: Performance: 30.429 0.789 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (154 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (144 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -169606,9 +169717,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.062 0.031 199.7 +68: Time: 0.042 0.021 199.6 68: (ns/day) (hour/ns) -68: Performance: 46.968 0.511 +68: Performance: 69.207 0.347 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169625,9 +169736,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.082 0.041 199.8 +68: Time: 0.038 0.019 199.5 68: (ns/day) (hour/ns) -68: Performance: 19.028 1.261 +68: Performance: 41.284 0.581 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169644,13 +169755,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.097 0.048 199.7 +68: Time: 0.053 0.026 199.6 68: (ns/day) (hour/ns) -68: Performance: 16.076 1.493 +68: Performance: 29.443 0.815 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (134 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (78 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -169736,7 +169847,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.064 0.032 199.7 68: (ns/day) (hour/ns) -68: Performance: 45.966 0.522 +68: Performance: 46.028 0.521 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169753,9 +169864,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.068 0.034 199.7 +68: Time: 0.089 0.044 199.7 68: (ns/day) (hour/ns) -68: Performance: 22.918 1.047 +68: Performance: 17.481 1.373 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169772,13 +169883,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.8 +68: Time: 0.055 0.028 199.6 68: (ns/day) (hour/ns) -68: Performance: 23.413 1.025 +68: Performance: 28.015 0.857 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (119 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (150 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -169852,9 +169963,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.8 +68: Time: 0.064 0.032 199.7 68: (ns/day) (hour/ns) -68: Performance: 38.865 0.618 +68: Performance: 45.580 0.527 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169871,9 +169982,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.106 0.053 199.9 +68: Time: 0.045 0.023 199.6 68: (ns/day) (hour/ns) -68: Performance: 14.713 1.631 +68: Performance: 34.311 0.699 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169890,13 +170001,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.083 0.042 199.7 +68: Time: 0.115 0.058 199.8 68: (ns/day) (hour/ns) -68: Performance: 18.629 1.288 +68: Performance: 13.506 1.777 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (162 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (141 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -169970,9 +170081,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.086 0.043 199.9 +68: Time: 0.050 0.025 199.7 68: (ns/day) (hour/ns) -68: Performance: 34.252 0.701 +68: Performance: 58.760 0.408 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169989,9 +170100,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.074 0.537 200.0 +68: Time: 0.093 0.046 199.8 68: (ns/day) (hour/ns) -68: Performance: 1.449 16.568 +68: Performance: 16.729 1.435 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170007,14 +170118,17 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 11 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.6 +68: Time: 0.076 0.038 199.6 68: (ns/day) (hour/ns) -68: Performance: 38.585 0.622 +68: Performance: 20.426 1.175 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (616 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (143 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -170090,9 +170204,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.024 199.8 +68: Time: 0.048 0.024 199.6 68: (ns/day) (hour/ns) -68: Performance: 62.035 0.387 +68: Performance: 60.686 0.395 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170109,9 +170223,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.075 0.038 199.8 +68: Time: 0.078 0.039 199.8 68: (ns/day) (hour/ns) -68: Performance: 20.644 1.163 +68: Performance: 19.956 1.203 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170128,14 +170242,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.104 0.052 199.7 +68: Time: 0.134 0.067 199.8 68: (ns/day) (hour/ns) -68: Performance: 14.879 1.613 +68: Performance: 11.628 2.064 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (127 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1446 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (152 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (909 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170219,9 +170333,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.597 0.299 200.0 +68: Time: 0.095 0.047 199.8 68: (ns/day) (hour/ns) -68: Performance: 4.920 4.878 +68: Performance: 30.953 0.775 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170238,9 +170352,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.708 0.354 200.0 +68: Time: 0.062 0.031 199.7 68: (ns/day) (hour/ns) -68: Performance: 2.196 10.927 +68: Performance: 25.084 0.957 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170257,14 +170371,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.128 0.064 199.9 +68: Time: 0.052 0.026 199.3 68: (ns/day) (hour/ns) -68: Performance: 12.098 1.984 +68: Performance: 29.750 0.807 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (755 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (755 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (132 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (132 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170369,9 +170483,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.145 0.073 199.8 +68: Time: 0.059 0.030 199.4 68: (ns/day) (hour/ns) -68: Performance: 20.243 1.186 +68: Performance: 49.511 0.485 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170389,9 +170503,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.144 0.072 199.8 +68: Time: 0.092 0.046 199.7 68: (ns/day) (hour/ns) -68: Performance: 10.824 2.217 +68: Performance: 16.836 1.426 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170409,13 +170523,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.129 0.065 199.8 +68: Time: 0.056 0.028 199.6 68: (ns/day) (hour/ns) -68: Performance: 12.047 1.992 +68: Performance: 27.819 0.863 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (231 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (164 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -170518,9 +170632,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.430 0.215 200.0 +68: Time: 0.118 0.059 199.8 68: (ns/day) (hour/ns) -68: Performance: 6.831 3.514 +68: Performance: 24.885 0.964 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170538,9 +170652,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.285 0.143 200.0 +68: Time: 0.072 0.036 199.7 68: (ns/day) (hour/ns) -68: Performance: 5.448 4.405 +68: Performance: 21.589 1.112 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170558,18 +170672,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.293 0.647 200.0 +68: Time: 0.096 0.048 199.7 68: (ns/day) (hour/ns) -68: Performance: 1.203 19.956 +68: Performance: 16.248 1.477 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (1038 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (1270 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (180 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (345 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -818439313 +68: Setting the AWH bias MC random seed to -105259518 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170600,7 +170714,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -319029322 +68: Setting the AWH bias MC random seed to -2131243 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170685,9 +170799,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.261 0.131 199.8 +68: Time: 0.325 0.163 199.9 68: (ns/day) (hour/ns) -68: Performance: 11.224 2.138 +68: Performance: 9.035 2.656 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170704,9 +170818,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.162 0.081 199.6 +68: Time: 0.671 0.336 199.9 68: (ns/day) (hour/ns) -68: Performance: 9.558 2.511 +68: Performance: 2.316 10.365 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170723,15 +170837,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.167 0.083 199.8 +68: Time: 0.173 0.087 199.8 68: (ns/day) (hour/ns) -68: Performance: 9.316 2.576 +68: Performance: 8.970 2.675 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (474 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (752 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to 1303379311 +68: Setting the AWH bias MC random seed to 1879002623 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170762,7 +170876,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 2145140735 +68: Setting the AWH bias MC random seed to -830783509 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170847,9 +170961,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.172 0.086 199.8 +68: Time: 0.096 0.048 199.6 68: (ns/day) (hour/ns) -68: Performance: 17.076 1.405 +68: Performance: 30.699 0.782 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170866,9 +170980,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.737 0.369 199.9 +68: Time: 0.134 0.067 199.4 68: (ns/day) (hour/ns) -68: Performance: 2.109 11.381 +68: Performance: 11.598 2.069 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170885,14 +170999,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.232 0.116 199.8 +68: Time: 0.149 0.074 199.7 68: (ns/day) (hour/ns) -68: Performance: 6.690 3.587 +68: Performance: 10.453 2.296 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (614 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (1089 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (227 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (980 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170990,9 +171104,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.281 0.140 199.9 +68: Time: 1.469 0.734 200.0 68: (ns/day) (hour/ns) -68: Performance: 10.465 2.293 +68: Performance: 2.000 12.001 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -171009,9 +171123,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.144 0.072 199.8 +68: Time: 0.092 0.046 199.8 68: (ns/day) (hour/ns) -68: Performance: 10.823 2.218 +68: Performance: 16.839 1.425 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -171028,14 +171142,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.127 0.063 199.8 +68: Time: 0.059 0.029 199.3 68: (ns/day) (hour/ns) -68: Performance: 12.258 1.958 +68: Performance: 26.374 0.910 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (323 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (324 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (1323 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (1323 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -171067,7 +171181,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 2139004911 +68: Setting the LD random seed to -137384587 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171094,11 +171208,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.041 0.021 199.6 +68: Time: 0.071 0.036 199.6 68: (ns/day) (hour/ns) -68: Performance: 8.407 2.855 +68: Performance: 4.843 4.955 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (26 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (52 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -171128,7 +171242,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1207977011 +68: Setting the LD random seed to -237256825 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171155,11 +171269,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.053 0.026 199.8 +68: Time: 0.044 0.022 199.6 68: (ns/day) (hour/ns) -68: Performance: 6.544 3.667 +68: Performance: 7.829 3.066 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (32 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (50 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -171195,7 +171309,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -704663553 +68: Setting the LD random seed to -1098915923 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171222,17 +171336,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.075 0.038 199.6 +68: Time: 0.131 0.066 199.8 68: (ns/day) (hour/ns) -68: Performance: 4.585 5.235 +68: Performance: 2.630 9.125 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (45 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (104 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (69 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (172 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (31231 ms total) +68: [==========] 76 tests from 13 test suites ran. (22518 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 31.25 sec +68/92 Test #68: MdrunIOTests .............................. Passed 22.53 sec test 69 Start 69: MdrunTestsOneRank @@ -171284,7 +171398,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -952500897 +69: Setting the LD random seed to -1369705097 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171328,13 +171442,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 28 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.461 0.231 199.9 +69: Time: 1.305 0.653 200.0 69: (ns/day) (hour/ns) -69: Performance: 5.617 4.273 +69: Performance: 1.986 12.084 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -171360,15 +171474,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.329 0.165 199.9 +69: Time: 0.466 0.233 199.9 69: (ns/day) (hour/ns) -69: Performance: 7.876 3.047 -69: [ OK ] CompelTest.SwapCanRun (715 ms) -69: [----------] 1 test from CompelTest (715 ms total) +69: Performance: 5.559 4.318 +69: [ OK ] CompelTest.SwapCanRun (1422 ms) +69: [----------] 1 test from CompelTest (1422 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -171411,14 +171525,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 30 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 186.4 +69: Time: 0.000 0.000 186.2 69: (ns/day) (hour/ns) -69: Performance: 390.504 0.061 -69: Setting the LD random seed to 1610563023 +69: Performance: 422.363 0.057 +69: Setting the LD random seed to -307363969 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171427,7 +171541,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (8 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -171468,14 +171582,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 187.4 +69: Time: 0.000 0.000 181.6 69: (ns/day) (hour/ns) -69: Performance: 361.665 0.066 -69: Setting the LD random seed to -1090545873 +69: Performance: 1009.437 0.024 +69: Setting the LD random seed to -946115585 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171484,7 +171598,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (8 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (2 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -171525,14 +171639,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 186.0 +69: Time: 0.000 0.000 184.6 69: (ns/day) (hour/ns) -69: Performance: 431.414 0.056 -69: Setting the LD random seed to 469761698 +69: Performance: 634.655 0.038 +69: Setting the LD random seed to -193200651 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171541,7 +171655,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (13 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -171582,14 +171696,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 187.1 +69: Time: 0.000 0.000 185.0 69: (ns/day) (hour/ns) -69: Performance: 364.209 0.066 -69: Setting the LD random seed to 1475262041 +69: Performance: 716.182 0.034 +69: Setting the LD random seed to -1635876999 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171598,7 +171712,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (10 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (9 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -171639,14 +171753,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.3 +69: Time: 0.000 0.000 184.2 69: (ns/day) (hour/ns) -69: Performance: 428.354 0.056 -69: Setting the LD random seed to 1584130046 +69: Performance: 623.731 0.038 +69: Setting the LD random seed to -1086641 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171655,7 +171769,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -171696,14 +171810,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 164.0 +69: Time: 0.000 0.000 183.2 69: (ns/day) (hour/ns) -69: Performance: 386.341 0.062 -69: Setting the LD random seed to -21536845 +69: Performance: 951.149 0.025 +69: Setting the LD random seed to 2147318761 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171712,8 +171826,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (8 ms) -69: [----------] 6 tests from BondedInteractionsTest (48 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (2 ms) +69: [----------] 6 tests from BondedInteractionsTest (43 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -171749,26 +171863,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 28 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 160.2 +69: Time: 0.000 0.000 170.1 69: (ns/day) (hour/ns) -69: Performance: 1061.165 0.023 +69: Performance: 941.267 0.025 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2112731066 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1807204348 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to 1591737463 +69: Setting gen_seed to -169390385 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (9 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (24 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -171797,7 +171911,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to 2143444834 +69: Setting the LD random seed to -1074339845 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171818,12 +171932,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.128 0.064 199.8 +69: Time: 0.166 0.083 199.8 69: (ns/day) (hour/ns) -69: Performance: 56.546 0.424 +69: Performance: 43.569 0.551 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (267 ms) -69: [----------] 2 tests from BoxDeformationTest (276 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (424 ms) +69: [----------] 2 tests from BoxDeformationTest (448 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -171873,7 +171987,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -3147855 +69: Setting the LD random seed to -136450693 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171913,12 +172027,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.441 0.221 199.9 +69: Time: 1.230 0.615 200.0 69: (ns/day) (hour/ns) -69: Performance: 8.608 2.788 +69: Performance: 3.090 7.767 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (458 ms) -69: [----------] 1 test from PositionRestraintCommTest (458 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (965 ms) +69: [----------] 1 test from PositionRestraintCommTest (965 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -171957,7 +172071,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1857609719 +69: Setting the LD random seed to -297153 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171980,9 +172094,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.092 0.046 199.8 +69: Time: 0.157 0.078 199.8 69: (ns/day) (hour/ns) -69: Performance: 9.356 2.565 +69: Performance: 5.511 4.355 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172018,7 +172132,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -134580263 +69: Setting the LD random seed to -1647325186 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172041,9 +172155,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.080 0.040 199.7 +69: Time: 0.053 0.027 199.5 69: (ns/day) (hour/ns) -69: Performance: 10.852 2.212 +69: Performance: 16.164 1.485 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -172051,7 +172165,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (448 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (646 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -172088,7 +172202,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1166189829 +69: Setting the LD random seed to 1576927211 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172111,9 +172225,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.525 0.762 200.0 +69: Time: 0.045 0.022 199.3 69: (ns/day) (hour/ns) -69: Performance: 0.567 42.352 +69: Performance: 19.301 1.243 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172151,7 +172265,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -605028417 +69: Setting the LD random seed to -273190916 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172174,17 +172288,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.226 0.613 200.0 +69: Time: 0.076 0.038 199.7 69: (ns/day) (hour/ns) -69: Performance: 0.704 34.068 +69: Performance: 11.418 2.102 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (1527 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1976 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (103 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (750 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -172216,7 +172330,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -412337430 +69: Setting the LD random seed to -692754689 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172233,9 +172347,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.147 0.073 199.9 +69: Time: 0.071 0.036 199.6 69: (ns/day) (hour/ns) -69: Performance: 5.892 4.074 +69: Performance: 12.126 1.979 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172266,7 +172380,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1224810529 +69: Setting the LD random seed to 2058337279 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172283,17 +172397,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.152 0.076 199.9 +69: Time: 0.059 0.030 199.6 69: (ns/day) (hour/ns) -69: Performance: 5.667 4.235 +69: Performance: 14.604 1.643 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (271 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (271 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (107 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (107 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -172373,12 +172487,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.086 0.043 199.8 +69: Time: 0.231 0.116 199.9 69: (ns/day) (hour/ns) -69: Performance: 18.013 1.332 +69: Performance: 6.714 3.575 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (59 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (144 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -172455,12 +172569,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.096 0.048 199.8 +69: Time: 0.056 0.028 199.4 69: (ns/day) (hour/ns) -69: Performance: 16.105 1.490 +69: Performance: 27.912 0.860 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (64 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (52 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -172538,12 +172652,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.084 0.042 199.7 +69: Time: 0.040 0.020 199.5 69: (ns/day) (hour/ns) -69: Performance: 18.530 1.295 +69: Performance: 38.799 0.619 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (58 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (52 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -172621,12 +172735,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.055 0.027 199.4 +69: Time: 0.049 0.025 199.6 69: (ns/day) (hour/ns) -69: Performance: 28.401 0.845 +69: Performance: 31.379 0.765 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (38 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (35 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -172703,12 +172817,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.080 0.040 199.7 +69: Time: 0.044 0.022 199.5 69: (ns/day) (hour/ns) -69: Performance: 19.316 1.242 +69: Performance: 34.964 0.686 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (53 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (39 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -172785,12 +172899,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.095 0.047 199.7 +69: Time: 0.040 0.020 199.5 69: (ns/day) (hour/ns) -69: Performance: 16.423 1.461 +69: Performance: 38.633 0.621 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (65 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (56 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -172863,12 +172977,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.087 0.044 199.7 +69: Time: 0.059 0.029 199.6 69: (ns/day) (hour/ns) -69: Performance: 17.819 1.347 +69: Performance: 26.478 0.906 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (58 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (43 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -172941,12 +173055,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.093 0.046 199.7 +69: Time: 0.046 0.023 199.6 69: (ns/day) (hour/ns) -69: Performance: 16.723 1.435 +69: Performance: 34.070 0.704 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (65 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (49 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -173017,12 +173131,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.117 0.559 200.0 +69: Time: 0.064 0.032 199.4 69: (ns/day) (hour/ns) -69: Performance: 1.392 17.244 +69: Performance: 24.125 0.995 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (620 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (150 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -173093,12 +173207,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.338 0.669 200.0 +69: Time: 0.068 0.034 199.7 69: (ns/day) (hour/ns) -69: Performance: 1.162 20.654 +69: Performance: 22.735 1.056 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (715 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (91 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -173169,13 +173283,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.181 0.591 200.0 +69: Time: 0.071 0.036 199.6 69: (ns/day) (hour/ns) -69: Performance: 1.317 18.228 +69: Performance: 21.746 1.104 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (818 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (2619 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (88 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (804 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -173222,7 +173336,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1363166978 +69: Setting gen_seed to -445720577 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173231,11 +173345,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.143 0.572 200.0 +69: Time: 0.063 0.032 199.6 69: (ns/day) (hour/ns) -69: Performance: 2.720 8.822 +69: Performance: 48.924 0.491 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (588 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (48 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -173279,7 +173393,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -110002769 +69: Setting gen_seed to -146814979 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173288,11 +173402,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.413 0.707 200.0 +69: Time: 0.157 0.079 199.8 69: (ns/day) (hour/ns) -69: Performance: 2.201 10.906 +69: Performance: 19.740 1.216 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (719 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (97 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -173337,7 +173451,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1074891777 +69: Setting gen_seed to 2141450230 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173346,11 +173460,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 3.816 1.908 200.0 +69: Time: 0.072 0.036 199.7 69: (ns/day) (hour/ns) -69: Performance: 0.815 29.445 +69: Performance: 43.074 0.557 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (1912 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (62 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -173394,7 +173508,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -564277349 +69: Setting gen_seed to -2637845 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173403,19 +173517,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 3.952 1.976 200.0 +69: Time: 0.065 0.033 199.7 69: (ns/day) (hour/ns) -69: Performance: 0.787 30.494 +69: Performance: 47.470 0.506 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (1984 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (5205 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (44 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (253 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (11757 ms total) +69: [==========] 29 tests from 8 test suites ran. (5617 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 11.78 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 5.63 sec test 70 Start 70: MdrunTestsTwoRanks @@ -173467,7 +173581,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -155189252 +70: Setting the LD random seed to -536875073 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173514,19 +173628,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 3.7%. -70: The balanceable part of the MD step is 24%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.9%. +70: Average load imbalance: 5.9%. +70: The balanceable part of the MD step is 10%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.6%. 70: 70: -70: NOTE: 4 % of the run time was spent in domain decomposition, -70: 19 % of the run time was spent in pair search, +70: NOTE: 20 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.745 0.186 399.8 +70: Time: 3.840 0.960 400.0 70: (ns/day) (hour/ns) -70: Performance: 6.957 3.450 +70: Performance: 1.350 17.779 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -173552,15 +173666,12 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.408 0.102 399.6 +70: Time: 3.558 0.890 399.9 70: (ns/day) (hour/ns) -70: Performance: 12.684 1.892 -70: [ OK ] CompelTest.SwapCanRun (637 ms) -70: [----------] 1 test from CompelTest (637 ms total) +70: Performance: 1.457 16.473 +70: [ OK ] CompelTest.SwapCanRun (3078 ms) +70: [----------] 1 test from CompelTest (3078 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -173603,15 +173714,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 66 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 380.4 +70: Time: 0.176 0.044 399.8 70: (ns/day) (hour/ns) -70: Performance: 230.234 0.104 -70: Setting the LD random seed to -956444771 +70: Performance: 1.959 12.251 +70: Setting the LD random seed to 788266717 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173620,7 +173731,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (9 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (424 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -173661,15 +173772,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 11 % of the run time was spent in pair search, +70: NOTE: 52 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.8 +70: Time: 0.131 0.033 399.6 70: (ns/day) (hour/ns) -70: Performance: 263.843 0.091 -70: Setting the LD random seed to -76107873 +70: Performance: 2.634 9.111 +70: Setting the LD random seed to -637739345 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173678,7 +173789,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (8 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (254 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -173719,11 +173830,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: +70: NOTE: 74 % of the run time was spent in domain decomposition, +70: 13 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.009 0.002 396.5 +70: Time: 0.913 0.228 400.0 70: (ns/day) (hour/ns) -70: Performance: 36.286 0.661 -70: Setting the LD random seed to -740049242 +70: Performance: 0.379 63.379 +70: Setting the LD random seed to -545284097 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173732,7 +173847,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (8 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (658 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -173773,18 +173888,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 91 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 5 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.0 +70: Time: 0.377 0.094 399.9 70: (ns/day) (hour/ns) -70: Performance: 245.853 0.098 -70: Setting the LD random seed to -2004902980 +70: Performance: 0.917 26.175 +70: Setting the LD random seed to -378023 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173793,7 +173905,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (8 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (771 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -173834,15 +173946,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 12 % of the run time was spent in pair search, +70: NOTE: 41 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 383.4 +70: Time: 1.445 0.361 400.0 70: (ns/day) (hour/ns) -70: Performance: 207.434 0.116 -70: Setting the LD random seed to -1912999777 +70: Performance: 0.239 100.360 +70: Setting the LD random seed to 1379630975 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173851,7 +173963,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (599 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -173892,15 +174004,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 12 % of the run time was spent in pair search, +70: NOTE: 47 % of the run time was spent in domain decomposition, +70: 29 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 380.6 +70: Time: 2.074 0.518 400.0 70: (ns/day) (hour/ns) -70: Performance: 246.104 0.098 -70: Setting the LD random seed to -288575435 +70: Performance: 0.167 144.017 +70: Setting the LD random seed to -536910561 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173909,8 +174021,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (8 ms) -70: [----------] 6 tests from BondedInteractionsTest (51 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (819 ms) +70: [----------] 6 tests from BondedInteractionsTest (3528 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -173946,30 +174058,30 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 27 % of the run time was spent in domain decomposition, -70: 18 % of the run time was spent in pair search, +70: NOTE: 57 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 6 % of the run time was spent communicating energies, +70: NOTE: 17 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 317.4 +70: Time: 0.355 0.093 379.6 70: (ns/day) (hour/ns) -70: Performance: 672.646 0.036 +70: Performance: 1.849 12.977 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -548947489 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -806266883 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to 2113894911 +70: Setting gen_seed to -587271177 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (365 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -173998,7 +174110,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to 1744828350 +70: Setting the LD random seed to -51119617 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174020,19 +174132,23 @@ 70: 70: 70: Dynamic load balancing report: -70: DLB got disabled because it was unsuitable to use. -70: Average load imbalance: 7.6%. -70: The balanceable part of the MD step is 55%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.2%. +70: DLB was off during the run due to low measured imbalance. +70: Average load imbalance: 13.4%. +70: The balanceable part of the MD step is 14%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 1.9%. +70: 70: +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 2 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.191 0.048 399.2 +70: Time: 7.788 1.947 400.0 70: (ns/day) (hour/ns) -70: Performance: 75.897 0.316 +70: Performance: 1.864 12.878 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (230 ms) -70: [----------] 2 tests from BoxDeformationTest (237 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (2798 ms) +70: [----------] 2 tests from BoxDeformationTest (3164 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -174082,7 +174198,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to 2138570165 +70: Setting the LD random seed to -1111802009 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174121,16 +174237,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent communicating energies, +70: NOTE: 8 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.487 0.122 399.7 +70: Time: 1.968 0.492 399.9 70: (ns/day) (hour/ns) -70: Performance: 15.606 1.538 +70: Performance: 3.863 6.213 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (380 ms) -70: [----------] 1 test from PositionRestraintCommTest (380 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1157 ms) +70: [----------] 1 test from PositionRestraintCommTest (1157 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -174169,7 +174285,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -273680385 +70: Setting the LD random seed to -70255886 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174191,13 +174307,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.154 0.039 399.3 +70: Time: 0.111 0.028 399.0 70: (ns/day) (hour/ns) -70: Performance: 11.200 2.143 +70: Performance: 15.541 1.544 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174233,7 +174349,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 905969405 +70: Setting the LD random seed to -295775752 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174255,13 +174371,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 54 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 7 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.164 0.041 398.9 +70: Time: 1.340 0.335 399.9 70: (ns/day) (hour/ns) -70: Performance: 10.522 2.281 +70: Performance: 1.289 18.616 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -174269,7 +174389,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (425 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1792 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -174306,7 +174426,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1241587841 +70: Setting the LD random seed to -142701075 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174328,13 +174448,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.722 0.180 399.8 +70: Time: 0.089 0.022 399.0 70: (ns/day) (hour/ns) -70: Performance: 2.394 10.027 +70: Performance: 19.304 1.243 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174372,7 +174492,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -297812245 +70: Setting the LD random seed to -539050257 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174394,21 +174514,25 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 6 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.055 0.014 397.9 +70: Time: 1.615 0.404 399.9 70: (ns/day) (hour/ns) -70: Performance: 31.461 0.763 +70: Performance: 1.069 22.441 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (228 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (653 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (691 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (2483 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -174440,7 +174564,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -807469190 +70: Setting the LD random seed to 2004676309 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174456,13 +174580,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 10 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 14 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.126 0.032 398.2 +70: Time: 1.832 0.458 399.9 70: (ns/day) (hour/ns) -70: Performance: 13.654 1.758 +70: Performance: 0.943 25.452 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174493,7 +174621,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 2071641661 +70: Setting the LD random seed to 2012200951 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174509,21 +174637,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 55 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.113 0.028 398.5 +70: Time: 0.443 0.129 344.5 70: (ns/day) (hour/ns) -70: Performance: 15.195 1.579 +70: Performance: 3.359 7.144 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (78 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (78 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (1408 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (1409 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -174605,27 +174733,25 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 21.2%. -70: The balanceable part of the MD step is 41%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 8.7%. +70: Average load imbalance: 33.7%. +70: The balanceable part of the MD step is 1%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.2%. 70: -70: NOTE: 8.7 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 43 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 29 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.148 0.037 399.4 +70: Time: 0.319 0.080 398.9 70: (ns/day) (hour/ns) -70: Performance: 20.989 1.143 +70: Performance: 9.718 2.470 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (53 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (596 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -174704,27 +174830,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 16.2%. -70: The balanceable part of the MD step is 39%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.3%. +70: Average load imbalance: 30.3%. +70: The balanceable part of the MD step is 38%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 11.5%. 70: -70: NOTE: 6.3 % of the available CPU time was lost due to load imbalance +70: NOTE: 11.5 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.163 0.041 399.5 +70: Time: 0.229 0.067 341.8 70: (ns/day) (hour/ns) -70: Performance: 19.099 1.257 +70: Performance: 11.597 2.070 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (57 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (644 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -174804,21 +174930,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 17.2%. -70: The balanceable part of the MD step is 15%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.6%. +70: Average load imbalance: 20.8%. +70: The balanceable part of the MD step is 44%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 9.2%. 70: +70: NOTE: 9.2 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 46 % of the run time was spent communicating energies, +70: NOTE: 40 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.167 0.042 399.5 +70: Time: 0.134 0.057 234.0 70: (ns/day) (hour/ns) -70: Performance: 18.581 1.292 +70: Performance: 13.570 1.769 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (65 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (323 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -174898,27 +175030,25 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 17.2%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.6%. +70: Average load imbalance: 22.2%. +70: The balanceable part of the MD step is 1%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.1%. 70: -70: NOTE: 7.6 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 28 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 24 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.159 0.040 399.3 +70: Time: 0.336 0.084 399.7 70: (ns/day) (hour/ns) -70: Performance: 19.556 1.227 +70: Performance: 9.248 2.595 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (56 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (635 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -174997,27 +175127,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 17.6%. -70: The balanceable part of the MD step is 45%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.9%. +70: Average load imbalance: 12.2%. +70: The balanceable part of the MD step is 53%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.5%. 70: -70: NOTE: 7.9 % of the available CPU time was lost due to load imbalance +70: NOTE: 6.5 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 16 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 29 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.167 0.042 399.6 +70: Time: 2.937 0.744 394.8 70: (ns/day) (hour/ns) -70: Performance: 18.588 1.291 +70: Performance: 1.045 22.959 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (55 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (1487 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -175093,16 +175227,20 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 43 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 16 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.148 0.037 399.5 +70: Time: 0.264 0.071 373.9 70: (ns/day) (hour/ns) -70: Performance: 21.015 1.142 +70: Performance: 11.029 2.176 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (56 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (382 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -175174,16 +175312,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.109 0.027 399.0 +70: Time: 0.117 0.044 265.0 70: (ns/day) (hour/ns) -70: Performance: 28.504 0.842 +70: Performance: 17.688 1.357 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (42 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (346 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -175255,16 +175393,20 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 10 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 29 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.117 0.029 399.5 +70: Time: 2.451 0.626 391.6 70: (ns/day) (hour/ns) -70: Performance: 26.566 0.903 +70: Performance: 1.242 19.319 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (45 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (990 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -175334,16 +175476,20 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 18 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 29 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.157 0.039 399.3 +70: Time: 0.441 0.116 379.3 70: (ns/day) (hour/ns) -70: Performance: 19.758 1.215 +70: Performance: 6.693 3.586 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (78 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (439 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -175413,16 +175559,20 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 51 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 23 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.158 0.040 399.3 +70: Time: 0.312 0.092 339.3 70: (ns/day) (hour/ns) -70: Performance: 19.625 1.223 +70: Performance: 8.453 2.839 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (86 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (624 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -175492,17 +175642,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 50 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 2.737 0.684 400.0 +70: Time: 0.311 0.084 371.2 70: (ns/day) (hour/ns) -70: Performance: 1.136 21.123 +70: Performance: 9.292 2.583 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (720 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1320 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (239 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (6712 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -175549,7 +175699,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -841279593 +70: Setting gen_seed to -537663757 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175560,20 +175710,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 9.1%. +70: Average load imbalance: 23.5%. 70: The balanceable part of the MD step is 38%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.5%. +70: Part of the total run time spent waiting due to load imbalance: 9.0%. 70: +70: NOTE: 9.0 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 50 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options +70: NOTE: 20 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.876 0.219 399.9 +70: Time: 5.488 1.372 400.0 70: (ns/day) (hour/ns) -70: Performance: 7.099 3.381 +70: Performance: 1.133 21.174 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (227 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (1736 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -175617,7 +175774,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 534446079 +70: Setting gen_seed to 1591737631 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175628,20 +175785,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 10.2%. -70: The balanceable part of the MD step is 37%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.8%. +70: Average load imbalance: 9.3%. +70: The balanceable part of the MD step is 51%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.7%. 70: 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 26 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 7 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.128 0.032 399.2 +70: Time: 1.088 0.272 399.9 70: (ns/day) (hour/ns) -70: Performance: 48.577 0.494 +70: Performance: 5.716 4.198 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (46 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (751 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -175686,7 +175847,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 2144010171 +70: Setting gen_seed to -404439284 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175697,20 +175858,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.6%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.3%. +70: Average load imbalance: 2.5%. +70: The balanceable part of the MD step is 49%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 1.2%. +70: 70: +70: NOTE: 15 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 50 % of the run time was spent communicating energies, +70: NOTE: 17 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.635 0.159 399.8 +70: Time: 2.500 0.625 400.0 70: (ns/day) (hour/ns) -70: Performance: 9.786 2.452 +70: Performance: 2.488 9.645 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (166 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (788 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -175754,7 +175919,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1345062913 +70: Setting gen_seed to -1141270530 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175765,28 +175930,38 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.9%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.4%. +70: Average load imbalance: 11.7%. +70: The balanceable part of the MD step is 50%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.9%. +70: +70: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 0 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 24 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.081 0.020 398.9 +70: Time: 0.640 0.160 399.8 70: (ns/day) (hour/ns) -70: Performance: 76.130 0.315 +70: Performance: 9.714 2.471 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (26 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (466 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (443 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (3720 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (4033 ms total) +70: [==========] 29 tests from 8 test suites ran. (26025 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 4.05 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 26.07 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -175829,7 +176004,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -805571593 +71: Setting the LD random seed to -167840779 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175864,11 +176039,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.045 0.023 199.3 +71: Time: 0.111 0.056 199.8 71: (ns/day) (hour/ns) -71: Performance: 1528.020 0.016 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (59 ms) -71: [----------] 1 test from DispersionCorrectionTest (59 ms total) +71: Performance: 624.509 0.038 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (124 ms) +71: [----------] 1 test from DispersionCorrectionTest (124 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -175898,7 +176073,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -692125953 +71: Setting the LD random seed to -155975942 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175927,11 +176102,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.049 0.024 199.5 +71: Time: 0.044 0.022 199.5 71: (ns/day) (hour/ns) -71: Performance: 78.179 0.307 -71: [ OK ] OriresTest.OriresCanRun (471 ms) -71: [----------] 1 test from OriresTest (471 ms total) +71: Performance: 85.763 0.280 +71: [ OK ] OriresTest.OriresCanRun (446 ms) +71: [----------] 1 test from OriresTest (446 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -175964,7 +176139,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to 968802301 +71: Setting the LD random seed to -1107217 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -175985,13 +176160,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.068 0.034 199.6 +71: Time: 0.130 0.065 199.7 71: (ns/day) (hour/ns) -71: Performance: 132.551 0.181 +71: Performance: 69.895 0.343 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (616 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1010 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -176036,7 +176211,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -1242083385 +71: Setting the LD random seed to -1631658049 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -176055,18 +176230,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.042 0.021 199.3 +71: Time: 0.163 0.082 199.8 71: (ns/day) (hour/ns) -71: Performance: 214.656 0.112 +71: Performance: 55.582 0.432 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (237 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (853 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (342 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1353 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (1470 ms total) +71: [==========] 5 tests from 3 test suites ran. (2192 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.48 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 2.22 sec test 72 Start 72: Minimize1RankTests @@ -176138,7 +176313,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (207 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (305 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176204,7 +176379,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (190 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (420 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176270,7 +176445,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (67 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (159 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176343,7 +176518,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (59 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (88 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176425,7 +176600,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (14 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (25 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176514,8 +176689,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (552 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (6 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1006 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -176568,7 +176743,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176622,7 +176797,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (2 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176686,7 +176861,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (9 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176750,7 +176925,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (56 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (100 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176817,7 +176992,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (39 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176899,13 +177074,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (54 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (176 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (35 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (193 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (786 ms total) +72: [==========] 12 tests from 2 test suites ran. (1427 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 0.80 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 1.44 sec test 73 Start 73: Minimize2RankTests @@ -176977,7 +177152,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (166 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (1940 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177043,7 +177218,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (138 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (560 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177109,7 +177284,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (47 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (527 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -177182,7 +177357,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (42 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (300 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177264,7 +177439,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (208 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177353,8 +177528,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (413 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (399 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (3937 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -177407,7 +177582,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (65 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177461,7 +177636,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (663 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177560,7 +177735,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (39 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (282 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177627,7 +177802,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (40 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (408 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177672,13 +177847,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (35 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (125 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (36 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1458 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (585 ms total) +73: [==========] 12 tests from 2 test suites ran. (5599 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 0.60 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 5.61 sec test 74 Start 74: MdrunNonIntegratorTests @@ -177699,9 +177874,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 25.688 25.6875 0.0413 0.0245 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (38 ms) -74: [----------] 1 test from NonbondedBenchTest (38 ms total) +74: Ewald all geom. 4xM 19.767 19.7666 0.0536 0.0319 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (28 ms) +74: [----------] 1 test from NonbondedBenchTest (28 ms total) 74: 74: [----------] 5 tests from NormalModesWorks/NormalModesTest 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -177776,7 +177951,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (10 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (36 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -177858,7 +178033,7 @@ 74: Full matrix storage format, nrow=768, ncols=768 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (814 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (1148 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -177931,7 +178106,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (200 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (266 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -178009,7 +178184,7 @@ 74: Full matrix storage format, nrow=9, ncols=9 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (207 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (206 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -178078,8 +178253,8 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (104 ms) -74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1337 ms total) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (14 ms) +74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1672 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -178133,9 +178308,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.355 0.677 200.0 +74: Time: 0.048 0.024 199.6 74: (ns/day) (hour/ns) -74: Performance: 2.168 11.069 +74: Performance: 61.476 0.390 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178152,18 +178327,18 @@ 74: trr version: GMX_trn_file (double precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 36 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 182.8 +74: Time: 0.001 0.000 194.0 74: (ns/day) (hour/ns) -74: Performance: 2781.306 0.009 +74: Performance: 4384.764 0.005 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (777 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (48 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -178215,9 +178390,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.715 0.858 200.0 +74: Time: 0.328 0.164 200.0 74: (ns/day) (hour/ns) -74: Performance: 1.713 14.012 +74: Performance: 8.961 2.678 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178233,18 +178408,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 34 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 193.0 +74: Time: 0.001 0.000 193.3 74: (ns/day) (hour/ns) -74: Performance: 2983.338 0.008 +74: Performance: 4614.677 0.005 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (1056 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (296 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -178290,9 +178465,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.765 0.883 200.0 +74: Time: 0.597 0.298 200.0 74: (ns/day) (hour/ns) -74: Performance: 1.664 14.424 +74: Performance: 4.922 4.876 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 @@ -178309,18 +178484,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.8 +74: Time: 0.002 0.001 197.2 74: (ns/day) (hour/ns) -74: Performance: 2861.400 0.008 +74: Performance: 1394.115 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (1001 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (317 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -178368,9 +178543,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.965 0.483 200.0 +74: Time: 0.054 0.027 199.7 74: (ns/day) (hour/ns) -74: Performance: 3.043 7.886 +74: Performance: 54.517 0.440 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -178387,18 +178562,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 193.6 +74: Time: 0.000 0.000 192.8 74: (ns/day) (hour/ns) -74: Performance: 3136.759 0.008 +74: Performance: 6318.558 0.004 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (587 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (45 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -178459,9 +178634,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 1.396 0.698 200.0 +74: Time: 0.072 0.036 199.7 74: (ns/day) (hour/ns) -74: Performance: 2.104 11.405 +74: Performance: 41.024 0.585 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178477,18 +178652,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 28 % of the run time was spent in pair search, +74: NOTE: 36 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.6 +74: Time: 0.001 0.000 194.2 74: (ns/day) (hour/ns) -74: Performance: 2858.744 0.008 +74: Performance: 4168.196 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (936 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (423 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -178549,9 +178724,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.132 0.066 199.9 +74: Time: 0.127 0.063 199.9 74: (ns/day) (hour/ns) -74: Performance: 22.211 1.081 +74: Performance: 23.148 1.037 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178567,18 +178742,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 29 % of the run time was spent in pair search, +74: NOTE: 35 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.6 +74: Time: 0.001 0.000 193.3 74: (ns/day) (hour/ns) -74: Performance: 2755.185 0.009 +74: Performance: 4372.316 0.005 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (245 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (408 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -178633,9 +178808,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.069 0.035 199.8 +74: Time: 0.061 0.030 199.6 74: (ns/day) (hour/ns) -74: Performance: 42.400 0.566 +74: Performance: 48.392 0.496 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 @@ -178652,18 +178827,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 29 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.1 +74: Time: 0.025 0.012 199.5 74: (ns/day) (hour/ns) -74: Performance: 2586.311 0.009 +74: Performance: 118.425 0.203 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (209 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (364 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -178720,9 +178892,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.083 0.041 199.8 +74: Time: 0.192 0.096 199.9 74: (ns/day) (hour/ns) -74: Performance: 35.415 0.678 +74: Performance: 15.284 1.570 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -178739,18 +178911,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 78 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.3 +74: Time: 0.289 0.144 200.0 74: (ns/day) (hour/ns) -74: Performance: 2456.377 0.010 +74: Performance: 10.165 2.361 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (218 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (591 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -178836,9 +179008,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.065 0.033 199.6 +74: Time: 0.095 0.048 199.7 74: (ns/day) (hour/ns) -74: Performance: 44.942 0.534 +74: Performance: 30.738 0.781 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178856,18 +179028,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 29 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 189.5 +74: Time: 0.001 0.001 195.1 74: (ns/day) (hour/ns) -74: Performance: 1641.949 0.015 +74: Performance: 2432.133 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (54 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (68 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -178953,9 +179125,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.076 0.038 199.6 +74: Time: 0.058 0.029 199.7 74: (ns/day) (hour/ns) -74: Performance: 38.534 0.623 +74: Performance: 50.485 0.475 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178973,18 +179145,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 29 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.4 +74: Time: 0.001 0.001 194.6 74: (ns/day) (hour/ns) -74: Performance: 1759.667 0.014 +74: Performance: 2461.284 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (61 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (177 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -179063,9 +179235,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.065 0.032 199.6 +74: Time: 0.200 0.100 199.9 74: (ns/day) (hour/ns) -74: Performance: 45.244 0.530 +74: Performance: 14.675 1.635 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 @@ -179084,18 +179256,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.8 +74: Time: 0.002 0.001 195.5 74: (ns/day) (hour/ns) -74: Performance: 1662.778 0.014 +74: Performance: 1546.722 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (125 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (605 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -179176,9 +179348,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.054 0.027 199.7 +74: Time: 0.126 0.063 199.8 74: (ns/day) (hour/ns) -74: Performance: 54.755 0.438 +74: Performance: 23.254 1.032 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 @@ -179197,19 +179369,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 28 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.9 +74: Time: 0.001 0.001 194.7 74: (ns/day) (hour/ns) -74: Performance: 1881.097 0.013 +74: Performance: 2263.260 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (81 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (5356 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (102 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (3449 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -179279,9 +179451,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.386 0.193 199.9 +74: Time: 0.066 0.033 199.6 74: (ns/day) (hour/ns) -74: Performance: 7.605 3.156 +74: Performance: 44.320 0.542 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179297,18 +179469,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.6 +74: Time: 0.015 0.008 197.7 74: (ns/day) (hour/ns) -74: Performance: 1662.330 0.014 +74: Performance: 190.294 0.126 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (210 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (106 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -179376,9 +179545,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.076 0.038 199.6 +74: Time: 0.117 0.058 199.7 74: (ns/day) (hour/ns) -74: Performance: 38.608 0.622 +74: Performance: 25.180 0.953 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179394,18 +179563,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.1 +74: Time: 0.001 0.001 180.3 74: (ns/day) (hour/ns) -74: Performance: 1384.092 0.017 +74: Performance: 1933.645 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (58 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (82 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -179473,9 +179642,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.087 0.044 199.7 +74: Time: 0.066 0.033 199.6 74: (ns/day) (hour/ns) -74: Performance: 33.728 0.712 +74: Performance: 44.756 0.536 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179491,18 +179660,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 77 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.4 +74: Time: 0.005 0.003 195.4 74: (ns/day) (hour/ns) -74: Performance: 1579.639 0.015 +74: Performance: 549.857 0.044 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (61 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (69 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -179569,10 +179738,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 15 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.043 0.021 199.2 +74: Time: 1.470 0.735 200.0 74: (ns/day) (hour/ns) -74: Performance: 68.499 0.350 +74: Performance: 1.999 12.008 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179588,18 +179760,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 30 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.4 +74: Time: 0.054 0.027 199.3 74: (ns/day) (hour/ns) -74: Performance: 1112.422 0.022 +74: Performance: 54.279 0.442 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (43 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (1024 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -179667,9 +179839,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.037 0.019 199.2 +74: Time: 0.063 0.032 199.6 74: (ns/day) (hour/ns) -74: Performance: 79.313 0.303 +74: Performance: 46.340 0.518 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179685,18 +179857,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.8 +74: Time: 0.001 0.001 181.9 74: (ns/day) (hour/ns) -74: Performance: 1234.341 0.019 +74: Performance: 1831.874 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (37 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (65 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -179764,9 +179936,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.039 0.020 199.0 +74: Time: 0.064 0.032 199.6 74: (ns/day) (hour/ns) -74: Performance: 74.439 0.322 +74: Performance: 45.950 0.522 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179782,18 +179954,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.9 +74: Time: 0.030 0.015 199.3 74: (ns/day) (hour/ns) -74: Performance: 1134.339 0.021 +74: Performance: 97.378 0.246 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (43 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (95 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -179861,9 +180030,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.093 0.046 199.7 +74: Time: 0.048 0.024 199.5 74: (ns/day) (hour/ns) -74: Performance: 31.669 0.758 +74: Performance: 60.478 0.397 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179879,18 +180048,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.5 +74: Time: 0.001 0.001 184.4 74: (ns/day) (hour/ns) -74: Performance: 1372.376 0.017 +74: Performance: 1912.634 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (76 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -179957,10 +180126,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 43 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.080 0.040 199.7 +74: Time: 0.336 0.168 199.9 74: (ns/day) (hour/ns) -74: Performance: 36.477 0.658 +74: Performance: 8.736 2.747 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179976,18 +180148,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 76 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.6 +74: Time: 0.074 0.037 199.4 74: (ns/day) (hour/ns) -74: Performance: 1300.252 0.018 +74: Performance: 39.591 0.606 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (61 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (492 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -180054,10 +180226,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 58 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.353 0.176 199.9 +74: Time: 0.440 0.220 199.9 74: (ns/day) (hour/ns) -74: Performance: 8.323 2.884 +74: Performance: 6.670 3.598 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180073,18 +180248,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.4 +74: Time: 0.001 0.001 179.4 74: (ns/day) (hour/ns) -74: Performance: 1691.077 0.014 +74: Performance: 2403.665 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (206 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (474 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -180152,9 +180327,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.092 0.046 199.6 +74: Time: 0.064 0.032 199.6 74: (ns/day) (hour/ns) -74: Performance: 31.878 0.753 +74: Performance: 46.056 0.521 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180170,18 +180345,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.8 +74: Time: 0.001 0.001 180.6 74: (ns/day) (hour/ns) -74: Performance: 1173.894 0.020 +74: Performance: 1865.151 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (72 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (66 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -180249,9 +180424,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.082 0.041 199.6 +74: Time: 0.136 0.068 199.8 74: (ns/day) (hour/ns) -74: Performance: 35.633 0.674 +74: Performance: 21.513 1.116 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180267,18 +180442,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.8 +74: Time: 0.001 0.001 181.1 74: (ns/day) (hour/ns) -74: Performance: 1493.115 0.016 +74: Performance: 1928.802 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (58 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (87 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -180346,9 +180521,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.103 0.051 199.8 +74: Time: 0.173 0.086 199.9 74: (ns/day) (hour/ns) -74: Performance: 28.552 0.841 +74: Performance: 16.997 1.412 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180364,18 +180539,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.6 +74: Time: 0.001 0.001 174.2 74: (ns/day) (hour/ns) -74: Performance: 1383.160 0.017 +74: Performance: 2377.690 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (72 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (230 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -180443,9 +180618,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.073 0.037 199.7 +74: Time: 0.064 0.032 199.8 74: (ns/day) (hour/ns) -74: Performance: 40.135 0.598 +74: Performance: 45.942 0.522 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180461,18 +180636,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.1 +74: Time: 0.001 0.001 182.2 74: (ns/day) (hour/ns) -74: Performance: 1296.694 0.019 +74: Performance: 2062.469 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (52 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (69 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -180539,10 +180714,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 40 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.125 0.063 199.9 +74: Time: 0.139 0.070 199.9 74: (ns/day) (hour/ns) -74: Performance: 23.431 1.024 +74: Performance: 21.092 1.138 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180558,15 +180736,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 25 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 84.6 +74: Time: 0.001 0.001 179.0 74: (ns/day) (hour/ns) -74: Performance: 636.951 0.038 +74: Performance: 2011.951 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (87 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (99 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -180633,10 +180814,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 29 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.089 0.045 199.8 +74: Time: 0.137 0.068 199.9 74: (ns/day) (hour/ns) -74: Performance: 32.874 0.730 +74: Performance: 21.505 1.116 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180652,15 +180836,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 16 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.004 64.3 +74: Time: 0.001 0.001 177.5 74: (ns/day) (hour/ns) -74: Performance: 404.132 0.059 +74: Performance: 2269.095 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (71 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (143 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -180728,9 +180915,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.105 0.053 199.8 +74: Time: 0.072 0.036 199.8 74: (ns/day) (hour/ns) -74: Performance: 27.841 0.862 +74: Performance: 40.901 0.587 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180746,18 +180933,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.4 +74: Time: 0.001 0.001 182.1 74: (ns/day) (hour/ns) -74: Performance: 1343.348 0.018 +74: Performance: 1829.155 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (76 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (71 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -180825,9 +181012,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.096 0.048 199.8 +74: Time: 0.070 0.035 199.8 74: (ns/day) (hour/ns) -74: Performance: 30.409 0.789 +74: Performance: 41.989 0.572 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180843,18 +181030,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 184.5 +74: Time: 0.001 0.001 182.5 74: (ns/day) (hour/ns) -74: Performance: 1064.557 0.023 +74: Performance: 2130.219 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (83 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (92 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -180921,10 +181108,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 18 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.090 0.045 199.9 +74: Time: 0.088 0.044 199.8 74: (ns/day) (hour/ns) -74: Performance: 32.516 0.738 +74: Performance: 33.194 0.723 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180940,18 +181130,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.0 +74: Time: 0.001 0.001 180.7 74: (ns/day) (hour/ns) -74: Performance: 1728.562 0.014 +74: Performance: 1941.568 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (70 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (63 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -181019,9 +181209,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.109 0.055 199.9 +74: Time: 0.085 0.043 199.8 74: (ns/day) (hour/ns) -74: Performance: 26.930 0.891 +74: Performance: 34.496 0.696 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181037,18 +181227,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.3 +74: Time: 0.001 0.001 180.8 74: (ns/day) (hour/ns) -74: Performance: 1465.064 0.016 +74: Performance: 1988.571 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (82 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (68 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -181116,9 +181306,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.093 0.047 199.8 +74: Time: 0.072 0.036 199.7 74: (ns/day) (hour/ns) -74: Performance: 31.544 0.761 +74: Performance: 40.596 0.591 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181134,18 +181324,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.0 +74: Time: 0.009 0.004 197.3 74: (ns/day) (hour/ns) -74: Performance: 1454.342 0.017 +74: Performance: 331.643 0.072 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (69 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (85 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -181213,9 +181400,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.109 0.054 199.8 +74: Time: 0.073 0.036 199.8 74: (ns/day) (hour/ns) -74: Performance: 26.990 0.889 +74: Performance: 40.467 0.593 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181231,18 +181418,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.6 +74: Time: 0.001 0.001 178.4 74: (ns/day) (hour/ns) -74: Performance: 1103.456 0.022 +74: Performance: 2021.856 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (83 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (82 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -181309,10 +181496,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 15 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.088 0.044 199.9 +74: Time: 0.156 0.078 199.9 74: (ns/day) (hour/ns) -74: Performance: 33.426 0.718 +74: Performance: 18.812 1.276 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181328,18 +181518,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 187.2 +74: Time: 0.001 0.001 181.2 74: (ns/day) (hour/ns) -74: Performance: 1137.480 0.021 +74: Performance: 1916.800 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (72 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (116 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -181402,9 +181592,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.069 0.034 199.7 +74: Time: 0.064 0.032 199.7 74: (ns/day) (hour/ns) -74: Performance: 42.625 0.563 +74: Performance: 45.610 0.526 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181421,18 +181611,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.3 +74: Time: 0.001 0.001 182.6 74: (ns/day) (hour/ns) -74: Performance: 1512.916 0.016 +74: Performance: 1858.399 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (75 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (107 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -181495,9 +181685,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.080 0.040 199.8 +74: Time: 0.075 0.038 199.7 74: (ns/day) (hour/ns) -74: Performance: 36.640 0.655 +74: Performance: 38.955 0.616 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181514,18 +181704,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 183.8 +74: Time: 0.001 0.001 174.0 74: (ns/day) (hour/ns) -74: Performance: 1834.602 0.013 +74: Performance: 2234.528 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (72 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (88 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -181588,9 +181778,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.067 0.034 199.7 +74: Time: 0.064 0.032 199.7 74: (ns/day) (hour/ns) -74: Performance: 43.821 0.548 +74: Performance: 45.756 0.525 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181607,18 +181797,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.2 +74: Time: 0.001 0.001 174.9 74: (ns/day) (hour/ns) -74: Performance: 1699.474 0.014 +74: Performance: 2340.651 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (69 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (94 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -181681,9 +181871,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.064 0.032 199.6 +74: Time: 0.081 0.040 199.8 74: (ns/day) (hour/ns) -74: Performance: 45.699 0.525 +74: Performance: 36.411 0.659 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181700,18 +181890,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.3 +74: Time: 0.001 0.001 174.9 74: (ns/day) (hour/ns) -74: Performance: 1434.698 0.017 +74: Performance: 1791.912 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (75 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (91 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -181774,9 +181964,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.107 0.053 199.8 +74: Time: 0.111 0.056 199.8 74: (ns/day) (hour/ns) -74: Performance: 27.517 0.872 +74: Performance: 26.385 0.910 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181793,18 +181983,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.4 +74: Time: 0.001 0.001 171.5 74: (ns/day) (hour/ns) -74: Performance: 1522.638 0.016 +74: Performance: 2336.213 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (87 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (97 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -181867,9 +182057,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.088 0.044 199.8 +74: Time: 0.048 0.024 199.6 74: (ns/day) (hour/ns) -74: Performance: 33.225 0.722 +74: Performance: 61.146 0.393 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181886,18 +182076,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.1 +74: Time: 0.001 0.001 175.7 74: (ns/day) (hour/ns) -74: Performance: 1551.005 0.015 +74: Performance: 2383.208 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (77 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (59 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -181960,9 +182150,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.069 0.035 199.5 +74: Time: 0.075 0.038 199.7 74: (ns/day) (hour/ns) -74: Performance: 42.471 0.565 +74: Performance: 38.931 0.616 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181979,18 +182169,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.3 +74: Time: 0.002 0.001 178.3 74: (ns/day) (hour/ns) -74: Performance: 1157.354 0.021 +74: Performance: 1575.599 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (75 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (136 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -182052,10 +182242,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 28 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.101 0.051 199.8 +74: Time: 0.456 0.229 198.9 74: (ns/day) (hour/ns) -74: Performance: 29.052 0.826 +74: Performance: 6.405 3.747 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182072,18 +182265,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 46 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.8 +74: Time: 0.003 0.001 189.4 74: (ns/day) (hour/ns) -74: Performance: 1731.963 0.014 +74: Performance: 1021.149 0.024 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (88 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (431 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -182146,9 +182339,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.095 0.048 199.8 +74: Time: 0.068 0.034 199.6 74: (ns/day) (hour/ns) -74: Performance: 30.732 0.781 +74: Performance: 43.434 0.553 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182165,18 +182358,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.6 +74: Time: 0.001 0.001 180.0 74: (ns/day) (hour/ns) -74: Performance: 1471.011 0.016 +74: Performance: 2460.301 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (84 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (63 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -182239,9 +182432,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.119 0.059 199.8 +74: Time: 0.089 0.045 199.7 74: (ns/day) (hour/ns) -74: Performance: 24.711 0.971 +74: Performance: 32.998 0.727 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182258,18 +182451,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.7 +74: Time: 0.002 0.001 182.7 74: (ns/day) (hour/ns) -74: Performance: 1273.903 0.019 +74: Performance: 1440.738 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (105 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (91 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -182332,9 +182525,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.144 0.072 199.8 +74: Time: 0.064 0.032 199.7 74: (ns/day) (hour/ns) -74: Performance: 20.437 1.174 +74: Performance: 45.963 0.522 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182351,19 +182544,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.0 +74: Time: 0.001 0.001 176.0 74: (ns/day) (hour/ns) -74: Performance: 1392.225 0.017 +74: Performance: 2477.119 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (110 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2678 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (91 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (5084 ms total) 74: 74: [----------] 2 tests from Angles1/SimpleMdrunTest 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -182423,12 +182616,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.050 0.025 199.7 +74: Time: 0.040 0.020 199.6 74: (ns/day) (hour/ns) -74: Performance: 174.850 0.137 +74: Performance: 218.156 0.110 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (34 ms) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (37 ms) 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -182486,18 +182679,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.072 0.036 199.9 +74: Time: 0.032 0.016 199.6 74: (ns/day) (hour/ns) -74: Performance: 123.144 0.195 +74: Performance: 274.561 0.087 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (43 ms) -74: [----------] 2 tests from Angles1/SimpleMdrunTest (77 ms total) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (35 ms) +74: [----------] 2 tests from Angles1/SimpleMdrunTest (73 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 53 tests from 5 test suites ran. (9592 ms total) +74: [==========] 53 tests from 5 test suites ran. (10715 ms total) 74: [ PASSED ] 53 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 9.61 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 10.73 sec test 75 Start 75: MdrunTpiTests @@ -182535,7 +182728,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (256 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (246 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182564,7 +182757,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (232 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (226 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182593,13 +182786,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (207 ms) -75: [----------] 3 tests from Simple/TpiTest (696 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (230 ms) +75: [----------] 3 tests from Simple/TpiTest (703 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (724 ms total) +75: [==========] 3 tests from 1 test suite ran. (789 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.74 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.82 sec test 76 Start 76: MdrunMpiTests @@ -182647,16 +182840,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 27 % of the run time was spent in domain decomposition, -76: 14 % of the run time was spent in pair search, +76: NOTE: 82 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 378.9 +76: Time: 0.138 0.035 399.7 76: (ns/day) (hour/ns) -76: Performance: 248.551 0.097 +76: Performance: 2.494 9.624 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1074807077 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -117474307 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182667,7 +182860,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (20 ms) +76: [ OK ] MimicTest.OneQuantumMol (284 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -182706,16 +182899,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 35 % of the run time was spent in domain decomposition, -76: 12 % of the run time was spent in pair search, +76: NOTE: 82 % of the run time was spent in domain decomposition, +76: 0 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 381.3 +76: Time: 0.263 0.066 399.8 76: (ns/day) (hour/ns) -76: Performance: 247.956 0.097 +76: Performance: 1.313 18.281 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1083260994 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1608509267 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182726,7 +182919,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (5 ms) +76: [ OK ] MimicTest.AllQuantumMol (188 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -182765,16 +182958,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 29 % of the run time was spent in domain decomposition, -76: 12 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in domain decomposition, +76: 10 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 380.7 +76: Time: 0.001 0.000 378.9 76: (ns/day) (hour/ns) -76: Performance: 262.505 0.091 +76: Performance: 222.529 0.108 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -40999 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1258328713 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182785,7 +182978,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (4 ms) +76: [ OK ] MimicTest.TwoQuantumMol (84 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -182824,16 +183017,12 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 20 % of the run time was spent in domain decomposition, -76: 10 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 385.1 +76: Time: 0.032 0.008 398.9 76: (ns/day) (hour/ns) -76: Performance: 167.811 0.143 +76: Performance: 10.836 2.215 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -145495043 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -82117 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -182852,8 +183041,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (88 ms) -76: [----------] 4 tests from MimicTest (119 ms total) +76: [ OK ] MimicTest.BondCuts (123 ms) +76: [----------] 4 tests from MimicTest (680 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -182896,7 +183085,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to -134496261 +76: Setting the LD random seed to -705367314 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182907,7 +183096,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -53273 +76: Setting the LD random seed to -16821251 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182926,7 +183115,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 2140950487 +76: Setting the LD random seed to -1409318917 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182943,7 +183132,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1076629545 +76: Setting the LD random seed to -76176021 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182988,20 +183177,25 @@ 76: 76: Dynamic load balancing report: 76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 5.4%. -76: The balanceable part of the MD step is 51%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 2.7%. +76: Average load imbalance: 14.0%. +76: The balanceable part of the MD step is 42%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 5.8%. 76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: +76: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +76: in the domain decomposition. +76: You can consider manually changing the decomposition (option -dd); +76: e.g. by using fewer domains along the box dimension in which there is +76: considerable inhomogeneity in the simulated system. 76: -76: NOTE: 48 % of the run time was spent communicating energies, +76: NOTE: 53 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.097 0.024 399.1 +76: Time: 0.086 0.027 313.7 76: (ns/day) (hour/ns) -76: Performance: 74.747 0.321 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (31 ms) +76: Performance: 66.160 0.363 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (91 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183033,14 +183227,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 48 % of the run time was spent communicating energies, +76: NOTE: 45 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.115 0.029 399.3 +76: Time: 0.104 0.028 372.3 76: (ns/day) (hour/ns) -76: Performance: 62.934 0.381 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (33 ms) +76: Performance: 65.150 0.368 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (496 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183074,19 +183268,19 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 2.5%. -76: The balanceable part of the MD step is 7%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.2%. +76: Average load imbalance: 14.9%. +76: The balanceable part of the MD step is 2%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.3%. 76: 76: -76: NOTE: 38 % of the run time was spent communicating energies, +76: NOTE: 32 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.142 0.036 399.6 +76: Time: 0.247 0.072 344.7 76: (ns/day) (hour/ns) -76: Performance: 51.084 0.470 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (182 ms) +76: Performance: 25.279 0.949 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (440 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183105,10 +183299,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.140 0.035 398.7 +76: Time: 2.577 0.644 399.9 76: (ns/day) (hour/ns) -76: Performance: 51.740 0.464 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (110 ms) +76: Performance: 2.816 8.523 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (1171 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183133,14 +183327,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 39 % of the run time was spent communicating energies, +76: NOTE: 17 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.127 0.032 399.4 +76: Time: 0.274 0.069 397.0 76: (ns/day) (hour/ns) -76: Performance: 57.140 0.420 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (46 ms) +76: Performance: 26.333 0.911 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (427 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183160,20 +183354,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 1.983 0.496 399.9 +76: Time: 1.233 0.310 397.4 76: (ns/day) (hour/ns) -76: Performance: 3.660 6.558 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (508 ms) +76: Performance: 5.850 4.102 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (399 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (915 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (3027 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (1155 ms total) +76: [==========] 16 tests from 2 test suites ran. (3928 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -183182,7 +183376,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 1.17 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 3.96 sec test 77 Start 77: MdrunMultiSimTests @@ -183193,18 +183387,18 @@ 77: [----------] Global test environment set-up. 77: [----------] 2 tests from InNvt/MultiSimTerminationTest 77: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 -77: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (61 ms) +77: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (0 ms) 77: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 77: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (0 ms) -77: [----------] 2 tests from InNvt/MultiSimTerminationTest (61 ms total) +77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (86 ms total) +77: [==========] 2 tests from 1 test suite ran. (96 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.10 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.11 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -183219,12 +183413,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (19 ms total) +78: [==========] 1 test from 1 test suite ran. (108 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.10 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.14 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -183237,7 +183431,7 @@ 79: 79: YOU HAVE 10 DISABLED TESTS 79: -79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec +79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.03 sec test 80 Start 80: MdrunMpi1RankPmeTests @@ -183284,7 +183478,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -683508229 +80: Setting the LD random seed to -2097978 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183309,7 +183503,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to 780049351 +80: Setting the LD random seed to 2105405277 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183354,11 +183548,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.103 0.052 199.7 +80: Time: 0.068 0.034 199.7 80: (ns/day) (hour/ns) -80: Performance: 35.143 0.683 +80: Performance: 53.208 0.451 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (201 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (227 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183377,11 +183571,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.091 0.045 199.8 +80: Time: 0.110 0.055 199.8 80: (ns/day) (hour/ns) -80: Performance: 39.908 0.601 +80: Performance: 32.926 0.729 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (53 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (83 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183425,11 +183619,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.003 0.002 194.9 +80: Time: 0.003 0.002 181.5 80: (ns/day) (hour/ns) -80: Performance: 50.353 0.477 +80: Performance: 53.269 0.451 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (472 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (561 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183534,11 +183728,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.289 0.145 199.9 +80: Time: 0.594 0.297 200.0 80: (ns/day) (hour/ns) -80: Performance: 12.534 1.915 +80: Performance: 6.111 3.927 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (150 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (301 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183557,10 +183751,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (879 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (1175 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (963 ms total) +80: [==========] 19 tests from 1 test suite ran. (1272 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183578,7 +183772,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.98 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 1.31 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -183625,7 +183819,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -1210355874 +81: Setting the LD random seed to 1073725423 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183650,7 +183844,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -825917458 +81: Setting the LD random seed to -672270421 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183696,21 +183890,26 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 11.9%. -81: The balanceable part of the MD step is 10%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.2%. +81: DLB was turned on during the run due to measured imbalance. +81: Average load imbalance: 43.5%. +81: The balanceable part of the MD step is 5%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 2.3%. +81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +81: 81: +81: NOTE: 18 % of the run time was spent in domain decomposition, +81: 5 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 48 % of the run time was spent communicating energies, +81: NOTE: 8 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.843 0.211 399.9 +81: Time: 2.913 0.728 400.0 81: (ns/day) (hour/ns) -81: Performance: 8.604 2.789 +81: Performance: 2.491 9.634 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (360 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (1141 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183730,21 +183929,26 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 10.7%. -81: The balanceable part of the MD step is 8%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.9%. +81: DLB was turned on during the run due to measured imbalance. +81: Average load imbalance: 20.1%. +81: The balanceable part of the MD step is 22%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 4.5%. +81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +81: 81: +81: NOTE: 12 % of the run time was spent in domain decomposition, +81: 4 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 35 % of the run time was spent communicating energies, +81: NOTE: 7 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.119 0.030 399.1 +81: Time: 14.100 3.525 400.0 81: (ns/day) (hour/ns) -81: Performance: 60.685 0.395 +81: Performance: 0.515 46.629 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (43 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (4082 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183791,11 +183995,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.002 378.3 +81: Time: 0.006 0.001 382.2 81: (ns/day) (hour/ns) -81: Performance: 54.974 0.437 +81: Performance: 58.896 0.407 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (470 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (643 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183834,11 +184038,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.641 0.410 399.9 +81: Time: 0.282 0.071 399.4 81: (ns/day) (hour/ns) -81: Performance: 4.421 5.428 +81: Performance: 25.672 0.935 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (502 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (275 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183857,11 +184061,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.898 0.225 399.8 +81: Time: 0.440 0.110 399.5 81: (ns/day) (hour/ns) -81: Performance: 8.080 2.970 +81: Performance: 16.493 1.455 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (232 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (403 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183904,12 +184108,16 @@ 81: starting mdrun 'spc-and-methanol' 81: 0 steps, 0.0 ps. 81: +81: NOTE: 29 % of the run time was spent in domain decomposition, +81: 0 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.002 376.9 +81: Time: 0.054 0.014 397.0 81: (ns/day) (hour/ns) -81: Performance: 47.340 0.507 +81: Performance: 6.356 3.776 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (326 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (711 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183947,21 +184155,22 @@ 81: 81: 81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 16.6%. -81: The balanceable part of the MD step is 9%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.5%. +81: DLB was turned on during the run due to measured imbalance. +81: Average load imbalance: 18.3%. +81: The balanceable part of the MD step is 13%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 2.4%. +81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 81: 81: -81: NOTE: 46 % of the run time was spent communicating energies, +81: NOTE: 14 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.412 0.103 399.8 +81: Time: 3.568 0.892 400.0 81: (ns/day) (hour/ns) -81: Performance: 17.624 1.362 +81: Performance: 2.034 11.801 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (111 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (1172 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183982,10 +184191,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (2048 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (8431 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (2080 ms total) +81: [==========] 19 tests from 1 test suite ran. (8544 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -184000,7 +184209,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 2.10 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 8.58 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -184058,9 +184267,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.038 0.038 99.9 +82: Time: 0.025 0.025 99.8 82: (ns/day) (hour/ns) -82: Performance: 38.430 0.625 +82: Performance: 58.802 0.408 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184108,9 +184317,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.041 0.041 99.9 +82: Time: 0.017 0.017 99.8 82: (ns/day) (hour/ns) -82: Performance: 35.773 0.671 +82: Performance: 85.638 0.280 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184173,9 +184382,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.070 0.070 100.0 +82: Time: 0.421 0.421 100.0 82: (ns/day) (hour/ns) -82: Performance: 20.920 1.147 +82: Performance: 3.485 6.886 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184234,9 +184443,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.033 0.033 99.9 +82: Time: 0.255 0.256 100.0 82: (ns/day) (hour/ns) -82: Performance: 44.268 0.542 +82: Performance: 5.749 4.175 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184295,9 +184504,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.019 0.019 99.9 +82: Time: 0.027 0.028 99.9 82: (ns/day) (hour/ns) -82: Performance: 78.166 0.307 +82: Performance: 53.363 0.450 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184356,18 +184565,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.039 0.039 99.9 +82: Time: 0.069 0.069 99.9 82: (ns/day) (hour/ns) -82: Performance: 38.076 0.630 +82: Performance: 21.199 1.132 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (409 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (409 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (999 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (1000 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (430 ms total) +82: [==========] 1 test from 1 test suite ran. (1099 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.44 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 1.13 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -184430,18 +184639,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.7%. -83: The balanceable part of the MD step is 49%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.3%. +83: Average load imbalance: 1.8%. +83: The balanceable part of the MD step is 45%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.8%. 83: 83: -83: NOTE: 49 % of the run time was spent communicating energies, +83: NOTE: 56 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.137 0.069 199.8 +83: Time: 0.053 0.026 199.6 83: (ns/day) (hour/ns) -83: Performance: 21.395 1.122 +83: Performance: 55.486 0.433 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184494,18 +184703,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.2%. -83: The balanceable part of the MD step is 48%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.5%. +83: Average load imbalance: 3.5%. +83: The balanceable part of the MD step is 46%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.6%. 83: 83: -83: NOTE: 49 % of the run time was spent communicating energies, +83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.097 0.049 199.8 +83: Time: 0.043 0.038 114.7 83: (ns/day) (hour/ns) -83: Performance: 30.174 0.795 +83: Performance: 38.935 0.616 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184572,20 +184781,19 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 5.6%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 2.4%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 3.3%. +83: The balanceable part of the MD step is 42%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.4%. 83: 83: 83: NOTE: 49 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.047 0.024 199.5 +83: Time: 0.042 0.021 199.7 83: (ns/day) (hour/ns) -83: Performance: 62.423 0.384 +83: Performance: 69.377 0.346 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184649,18 +184857,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 4.9%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 2.0%. +83: Average load imbalance: 3.1%. +83: The balanceable part of the MD step is 38%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.2%. 83: 83: -83: NOTE: 49 % of the run time was spent communicating energies, +83: NOTE: 50 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.086 0.043 199.7 +83: Time: 0.382 0.191 200.0 83: (ns/day) (hour/ns) -83: Performance: 34.059 0.705 +83: Performance: 7.687 3.122 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184724,18 +184932,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.4%. -83: The balanceable part of the MD step is 42%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. +83: Average load imbalance: 4.2%. +83: The balanceable part of the MD step is 38%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.6%. 83: 83: -83: NOTE: 49 % of the run time was spent communicating energies, +83: NOTE: 68 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.076 0.038 199.8 +83: Time: 0.063 0.032 199.5 83: (ns/day) (hour/ns) -83: Performance: 38.760 0.619 +83: Performance: 46.475 0.516 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184799,27 +185007,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.7%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.1%. +83: Average load imbalance: 3.0%. +83: The balanceable part of the MD step is 39%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.2%. 83: 83: -83: NOTE: 50 % of the run time was spent communicating energies, +83: NOTE: 49 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.584 0.292 200.0 +83: Time: 0.040 0.020 199.6 83: (ns/day) (hour/ns) -83: Performance: 5.026 4.775 +83: Performance: 73.436 0.327 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (617 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (617 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1646 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (1646 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (639 ms total) +83: [==========] 1 test from 1 test suite ran. (1738 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.65 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 1.77 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -184877,9 +185085,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.042 0.042 99.9 +84: Time: 0.025 0.025 99.9 84: (ns/day) (hour/ns) -84: Performance: 34.859 0.688 +84: Performance: 59.030 0.407 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184927,9 +185135,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.039 99.9 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 37.583 0.639 +84: Performance: 110.960 0.216 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184987,9 +185195,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.034 99.9 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 43.451 0.552 +84: Performance: 88.573 0.271 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185048,9 +185256,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.034 99.8 +84: Time: 0.031 0.031 99.9 84: (ns/day) (hour/ns) -84: Performance: 43.158 0.556 +84: Performance: 47.167 0.509 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185109,9 +185317,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.046 0.046 99.9 +84: Time: 0.043 0.043 99.9 84: (ns/day) (hour/ns) -84: Performance: 31.623 0.759 +84: Performance: 34.399 0.698 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185170,12 +185378,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.129 0.129 100.0 +84: Time: 0.047 0.047 99.9 84: (ns/day) (hour/ns) -84: Performance: 11.406 2.104 +84: Performance: 31.390 0.765 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (507 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (227 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -185232,9 +185440,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.041 0.041 99.9 +84: Time: 0.035 0.035 99.9 84: (ns/day) (hour/ns) -84: Performance: 35.606 0.674 +84: Performance: 41.967 0.572 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185290,9 +185498,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.022 99.7 +84: Time: 0.023 0.023 99.8 84: (ns/day) (hour/ns) -84: Performance: 67.796 0.354 +84: Performance: 62.961 0.381 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185350,9 +185558,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.023 99.8 +84: Time: 0.020 0.020 99.8 84: (ns/day) (hour/ns) -84: Performance: 62.788 0.382 +84: Performance: 72.111 0.333 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185411,9 +185619,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.043 0.043 99.9 +84: Time: 0.033 0.033 99.9 84: (ns/day) (hour/ns) -84: Performance: 33.820 0.710 +84: Performance: 44.320 0.542 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185472,9 +185680,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.034 99.8 +84: Time: 0.032 0.032 99.9 84: (ns/day) (hour/ns) -84: Performance: 43.829 0.548 +84: Performance: 45.458 0.528 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185533,12 +185741,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.033 99.9 +84: Time: 0.068 0.068 99.9 84: (ns/day) (hour/ns) -84: Performance: 43.923 0.546 +84: Performance: 21.449 1.119 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (340 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (272 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -185587,9 +185795,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.062 0.062 99.9 +84: Time: 0.035 0.035 99.9 84: (ns/day) (hour/ns) -84: Performance: 23.811 1.008 +84: Performance: 41.983 0.572 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185637,9 +185845,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.054 0.054 99.9 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 27.431 0.875 +84: Performance: 86.601 0.277 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185689,9 +185897,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.025 99.9 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 58.484 0.410 +84: Performance: 87.673 0.274 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185742,9 +185950,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.052 0.052 99.9 +84: Time: 0.025 0.025 99.8 84: (ns/day) (hour/ns) -84: Performance: 28.414 0.845 +84: Performance: 58.560 0.410 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185795,9 +186003,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.038 99.9 +84: Time: 0.035 0.035 99.9 84: (ns/day) (hour/ns) -84: Performance: 38.337 0.626 +84: Performance: 41.504 0.578 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185848,12 +186056,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.116 0.116 100.0 +84: Time: 0.018 0.018 99.8 84: (ns/day) (hour/ns) -84: Performance: 12.702 1.889 +84: Performance: 82.158 0.292 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (439 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (221 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -185902,9 +186110,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.040 99.9 +84: Time: 0.022 0.022 99.8 84: (ns/day) (hour/ns) -84: Performance: 37.126 0.646 +84: Performance: 65.489 0.366 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185952,9 +186160,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.023 99.8 +84: Time: 0.069 0.069 99.9 84: (ns/day) (hour/ns) -84: Performance: 63.530 0.378 +84: Performance: 21.184 1.133 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186004,9 +186212,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.034 99.9 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 42.912 0.559 +84: Performance: 60.470 0.397 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186057,9 +186265,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.045 0.045 99.9 +84: Time: 0.023 0.023 99.8 84: (ns/day) (hour/ns) -84: Performance: 32.845 0.731 +84: Performance: 64.752 0.371 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186110,9 +186318,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.043 0.043 99.9 +84: Time: 0.025 0.025 99.8 84: (ns/day) (hour/ns) -84: Performance: 34.034 0.705 +84: Performance: 59.159 0.406 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186163,12 +186371,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.037 0.037 99.9 +84: Time: 0.035 0.035 99.9 84: (ns/day) (hour/ns) -84: Performance: 39.884 0.602 +84: Performance: 42.419 0.566 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (333 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (278 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -186213,9 +186421,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.039 99.9 +84: Time: 0.053 0.053 99.9 84: (ns/day) (hour/ns) -84: Performance: 37.926 0.633 +84: Performance: 27.915 0.860 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186259,9 +186467,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.042 0.042 99.9 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 34.847 0.689 +84: Performance: 111.838 0.215 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186315,9 +186523,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.042 0.042 99.9 +84: Time: 0.238 0.238 100.0 84: (ns/day) (hour/ns) -84: Performance: 34.866 0.688 +84: Performance: 6.169 3.890 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186372,9 +186580,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.043 0.043 99.9 +84: Time: 0.240 0.240 100.0 84: (ns/day) (hour/ns) -84: Performance: 34.370 0.698 +84: Performance: 6.109 3.929 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186429,9 +186637,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.041 0.041 99.9 +84: Time: 0.050 0.050 99.9 84: (ns/day) (hour/ns) -84: Performance: 35.643 0.673 +84: Performance: 29.261 0.820 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186486,12 +186694,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.044 0.044 99.9 +84: Time: 0.026 0.026 99.9 84: (ns/day) (hour/ns) -84: Performance: 33.545 0.715 +84: Performance: 55.440 0.433 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (326 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (719 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -186544,9 +186752,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.117 0.117 100.0 +84: Time: 0.033 0.033 99.9 84: (ns/day) (hour/ns) -84: Performance: 12.504 1.919 +84: Performance: 44.677 0.537 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186598,9 +186806,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.058 0.058 99.9 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 25.206 0.952 +84: Performance: 111.248 0.216 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186654,9 +186862,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.153 0.153 100.0 +84: Time: 0.016 0.016 99.8 84: (ns/day) (hour/ns) -84: Performance: 9.580 2.505 +84: Performance: 91.710 0.262 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186711,9 +186919,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.046 0.046 99.9 +84: Time: 0.067 0.067 99.9 84: (ns/day) (hour/ns) -84: Performance: 31.736 0.756 +84: Performance: 21.933 1.094 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186768,9 +186976,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.036 99.9 +84: Time: 0.021 0.021 99.8 84: (ns/day) (hour/ns) -84: Performance: 40.518 0.592 +84: Performance: 69.662 0.345 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186825,12 +187033,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 99.9 +84: Time: 0.014 0.014 99.8 84: (ns/day) (hour/ns) -84: Performance: 27.550 0.871 +84: Performance: 104.309 0.230 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (550 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (257 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -186875,9 +187083,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.139 0.139 100.0 +84: Time: 0.025 0.025 99.8 84: (ns/day) (hour/ns) -84: Performance: 10.537 2.278 +84: Performance: 58.563 0.410 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186921,9 +187129,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.034 99.9 +84: Time: 0.019 0.019 99.8 84: (ns/day) (hour/ns) -84: Performance: 42.665 0.563 +84: Performance: 78.949 0.304 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186969,9 +187177,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.023 99.8 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 63.064 0.381 +84: Performance: 87.705 0.274 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187018,9 +187226,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 2.727 2.727 100.0 +84: Time: 0.034 0.034 99.9 84: (ns/day) (hour/ns) -84: Performance: 0.539 44.565 +84: Performance: 42.583 0.564 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187067,9 +187275,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.131 0.131 99.9 +84: Time: 0.025 0.025 99.8 84: (ns/day) (hour/ns) -84: Performance: 11.191 2.145 +84: Performance: 59.068 0.406 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187116,12 +187324,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.044 0.044 99.9 +84: Time: 0.055 0.055 99.9 84: (ns/day) (hour/ns) -84: Performance: 33.542 0.716 +84: Performance: 26.697 0.899 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3503 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (251 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -187166,9 +187374,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.024 99.8 +84: Time: 0.029 0.029 99.9 84: (ns/day) (hour/ns) -84: Performance: 62.462 0.384 +84: Performance: 50.698 0.473 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187212,9 +187420,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.030 99.9 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 49.113 0.489 +84: Performance: 142.211 0.169 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187260,9 +187468,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.8 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 111.375 0.215 +84: Performance: 109.275 0.220 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187309,9 +187517,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.056 0.056 99.9 +84: Time: 0.027 0.027 99.9 84: (ns/day) (hour/ns) -84: Performance: 26.278 0.913 +84: Performance: 53.868 0.446 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187358,9 +187566,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.043 0.043 99.9 +84: Time: 0.033 0.033 99.9 84: (ns/day) (hour/ns) -84: Performance: 33.969 0.707 +84: Performance: 44.307 0.542 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187407,12 +187615,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.041 0.041 99.9 +84: Time: 0.022 0.022 99.8 84: (ns/day) (hour/ns) -84: Performance: 35.931 0.668 +84: Performance: 67.126 0.358 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (299 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (218 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -187462,9 +187670,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.036 99.9 +84: Time: 0.048 0.048 99.9 84: (ns/day) (hour/ns) -84: Performance: 40.389 0.594 +84: Performance: 30.465 0.788 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187513,9 +187721,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.028 99.9 +84: Time: 0.032 0.032 99.9 84: (ns/day) (hour/ns) -84: Performance: 52.226 0.460 +84: Performance: 45.263 0.530 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187574,9 +187782,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.056 0.056 99.9 +84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) -84: Performance: 26.013 0.923 +84: Performance: 131.230 0.183 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187636,9 +187844,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.275 0.275 100.0 +84: Time: 0.042 0.042 99.9 84: (ns/day) (hour/ns) -84: Performance: 5.349 4.487 +84: Performance: 34.638 0.693 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187698,9 +187906,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.079 0.079 99.9 +84: Time: 0.027 0.027 99.9 84: (ns/day) (hour/ns) -84: Performance: 18.556 1.293 +84: Performance: 53.424 0.449 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187760,12 +187968,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.044 0.044 99.9 +84: Time: 0.038 0.038 99.9 84: (ns/day) (hour/ns) -84: Performance: 33.683 0.713 +84: Performance: 38.398 0.625 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (578 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (226 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -187823,9 +188031,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.022 99.7 +84: Time: 0.019 0.019 99.8 84: (ns/day) (hour/ns) -84: Performance: 67.492 0.356 +84: Performance: 77.626 0.309 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187882,9 +188090,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.040 99.9 +84: Time: 0.079 0.079 99.9 84: (ns/day) (hour/ns) -84: Performance: 36.436 0.659 +84: Performance: 18.663 1.286 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187945,7 +188153,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.029 0.029 99.9 84: (ns/day) (hour/ns) -84: Performance: 50.816 0.472 +84: Performance: 51.196 0.469 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188005,9 +188213,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.044 0.044 99.9 +84: Time: 0.026 0.026 99.8 84: (ns/day) (hour/ns) -84: Performance: 33.309 0.721 +84: Performance: 56.665 0.424 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188067,9 +188275,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.041 0.041 99.9 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 35.938 0.668 +84: Performance: 62.154 0.386 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188129,12 +188337,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.024 99.8 +84: Time: 0.034 0.034 99.9 84: (ns/day) (hour/ns) -84: Performance: 60.597 0.396 +84: Performance: 42.839 0.560 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (310 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (294 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -188184,9 +188392,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.180 0.180 99.9 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 8.160 2.941 +84: Performance: 60.148 0.399 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188235,9 +188443,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.029 99.9 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 51.308 0.468 +84: Performance: 106.834 0.225 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188288,9 +188496,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.032 99.8 +84: Time: 0.084 0.084 100.0 84: (ns/day) (hour/ns) -84: Performance: 46.586 0.515 +84: Performance: 17.448 1.376 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188342,9 +188550,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.044 0.044 99.9 +84: Time: 0.046 0.046 99.9 84: (ns/day) (hour/ns) -84: Performance: 33.683 0.713 +84: Performance: 32.104 0.748 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188396,9 +188604,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.163 0.163 100.0 +84: Time: 0.029 0.029 99.9 84: (ns/day) (hour/ns) -84: Performance: 9.028 2.658 +84: Performance: 50.878 0.472 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188450,12 +188658,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.515 0.515 100.0 +84: Time: 0.022 0.022 99.8 84: (ns/day) (hour/ns) -84: Performance: 2.853 8.413 +84: Performance: 66.033 0.363 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1150 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (299 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -188505,9 +188713,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.583 0.583 100.0 +84: Time: 0.020 0.020 99.8 84: (ns/day) (hour/ns) -84: Performance: 2.520 9.524 +84: Performance: 72.060 0.333 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188556,9 +188764,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.253 0.253 100.0 +84: Time: 0.060 0.060 99.9 84: (ns/day) (hour/ns) -84: Performance: 5.801 4.137 +84: Performance: 24.528 0.978 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188609,9 +188817,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.323 0.323 100.0 +84: Time: 0.025 0.025 99.9 84: (ns/day) (hour/ns) -84: Performance: 4.550 5.275 +84: Performance: 58.640 0.409 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188663,9 +188871,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.038 99.9 +84: Time: 0.020 0.020 99.8 84: (ns/day) (hour/ns) -84: Performance: 38.637 0.621 +84: Performance: 74.527 0.322 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188717,9 +188925,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.038 99.9 +84: Time: 0.044 0.044 99.9 84: (ns/day) (hour/ns) -84: Performance: 38.921 0.617 +84: Performance: 33.590 0.714 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188771,12 +188979,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.050 0.050 99.9 +84: Time: 0.036 0.036 99.9 84: (ns/day) (hour/ns) -84: Performance: 29.406 0.816 +84: Performance: 41.111 0.584 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1387 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (293 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -188821,9 +189029,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.041 0.041 99.9 +84: Time: 0.040 0.040 99.9 84: (ns/day) (hour/ns) -84: Performance: 35.876 0.669 +84: Performance: 36.884 0.651 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188867,9 +189075,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.030 99.9 +84: Time: 0.022 0.022 99.9 84: (ns/day) (hour/ns) -84: Performance: 49.013 0.490 +84: Performance: 66.841 0.359 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188923,9 +189131,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.022 99.9 +84: Time: 0.780 0.780 100.0 84: (ns/day) (hour/ns) -84: Performance: 67.624 0.355 +84: Performance: 1.883 12.748 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188980,9 +189188,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.068 0.068 99.9 +84: Time: 0.037 0.037 99.9 84: (ns/day) (hour/ns) -84: Performance: 21.694 1.106 +84: Performance: 39.393 0.609 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189037,9 +189245,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.059 0.059 99.9 +84: Time: 0.044 0.044 99.9 84: (ns/day) (hour/ns) -84: Performance: 24.813 0.967 +84: Performance: 33.201 0.723 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189094,12 +189302,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.045 0.045 99.9 +84: Time: 0.039 0.039 99.9 84: (ns/day) (hour/ns) -84: Performance: 32.949 0.728 +84: Performance: 37.377 0.642 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (345 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1021 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -189152,9 +189360,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.036 99.9 +84: Time: 0.030 0.030 99.9 84: (ns/day) (hour/ns) -84: Performance: 41.053 0.585 +84: Performance: 49.264 0.487 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189206,9 +189414,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.037 0.037 99.9 +84: Time: 0.028 0.028 99.9 84: (ns/day) (hour/ns) -84: Performance: 39.946 0.601 +84: Performance: 51.882 0.463 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189262,9 +189470,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.307 0.307 100.0 +84: Time: 0.028 0.028 99.8 84: (ns/day) (hour/ns) -84: Performance: 4.786 5.015 +84: Performance: 53.030 0.453 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189319,9 +189527,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.334 1.334 100.0 +84: Time: 0.039 0.039 99.9 84: (ns/day) (hour/ns) -84: Performance: 1.101 21.801 +84: Performance: 37.751 0.636 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189376,9 +189584,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.840 0.840 100.0 +84: Time: 0.022 0.023 99.8 84: (ns/day) (hour/ns) -84: Performance: 1.748 13.729 +84: Performance: 65.257 0.368 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189433,12 +189641,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.605 0.605 100.0 +84: Time: 0.027 0.027 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.426 9.893 +84: Performance: 54.647 0.439 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (3564 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (287 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -189483,9 +189691,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.563 0.563 100.0 +84: Time: 0.032 0.032 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.609 9.199 +84: Performance: 46.012 0.522 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189529,9 +189737,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.522 0.522 100.0 +84: Time: 0.031 0.031 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.811 8.537 +84: Performance: 48.065 0.499 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189577,9 +189785,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.448 0.448 100.0 +84: Time: 0.030 0.030 99.9 84: (ns/day) (hour/ns) -84: Performance: 3.277 7.323 +84: Performance: 49.692 0.483 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189626,9 +189834,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.698 0.698 100.0 +84: Time: 0.030 0.030 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.103 11.410 +84: Performance: 48.977 0.490 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189675,9 +189883,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.710 0.710 100.0 +84: Time: 0.039 0.039 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.070 11.596 +84: Performance: 38.013 0.631 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189724,12 +189932,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.629 0.630 100.0 +84: Time: 0.047 0.047 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.333 10.286 +84: Performance: 31.158 0.770 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (4210 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (313 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -189774,9 +189982,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.535 0.535 100.0 +84: Time: 0.039 0.039 99.9 84: (ns/day) (hour/ns) -84: Performance: 2.744 8.747 +84: Performance: 37.973 0.632 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189820,9 +190028,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.086 0.086 100.0 +84: Time: 0.030 0.030 99.9 84: (ns/day) (hour/ns) -84: Performance: 16.987 1.413 +84: Performance: 49.663 0.483 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189868,9 +190076,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.032 99.9 +84: Time: 0.024 0.024 99.9 84: (ns/day) (hour/ns) -84: Performance: 45.859 0.523 +84: Performance: 60.138 0.399 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189917,9 +190125,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.047 0.047 99.9 +84: Time: 0.041 0.042 99.9 84: (ns/day) (hour/ns) -84: Performance: 31.438 0.763 +84: Performance: 35.387 0.678 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189966,9 +190174,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.040 99.9 +84: Time: 0.045 0.045 99.9 84: (ns/day) (hour/ns) -84: Performance: 36.765 0.653 +84: Performance: 32.506 0.738 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -190015,12 +190223,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.316 0.316 100.0 +84: Time: 0.036 0.036 99.9 84: (ns/day) (hour/ns) -84: Performance: 4.649 5.162 +84: Performance: 40.884 0.587 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (1209 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (328 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -190069,9 +190277,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.173 0.173 100.0 +84: Time: 0.051 0.051 99.9 84: (ns/day) (hour/ns) -84: Performance: 8.486 2.828 +84: Performance: 28.964 0.829 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190119,9 +190327,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.043 0.043 100.0 +84: Time: 0.039 0.039 99.9 84: (ns/day) (hour/ns) -84: Performance: 33.838 0.709 +84: Performance: 37.809 0.635 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190179,9 +190387,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.041 0.041 100.0 +84: Time: 0.033 0.033 99.9 84: (ns/day) (hour/ns) -84: Performance: 36.136 0.664 +84: Performance: 44.069 0.545 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190240,9 +190448,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.049 0.049 99.9 +84: Time: 0.025 0.025 99.9 84: (ns/day) (hour/ns) -84: Performance: 29.929 0.802 +84: Performance: 59.587 0.403 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190301,9 +190509,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.052 0.052 99.9 +84: Time: 0.049 0.049 99.9 84: (ns/day) (hour/ns) -84: Performance: 28.148 0.853 +84: Performance: 29.894 0.803 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190362,12 +190570,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.068 0.068 100.0 +84: Time: 0.045 0.045 99.9 84: (ns/day) (hour/ns) -84: Performance: 21.510 1.116 +84: Performance: 32.707 0.734 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (517 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (354 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -190424,9 +190632,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.043 0.043 100.0 +84: Time: 0.054 0.054 99.9 84: (ns/day) (hour/ns) -84: Performance: 34.005 0.706 +84: Performance: 27.266 0.880 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190482,9 +190690,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.038 99.9 +84: Time: 0.034 0.034 99.9 84: (ns/day) (hour/ns) -84: Performance: 38.663 0.621 +84: Performance: 42.865 0.560 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190542,9 +190750,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.071 0.071 100.0 +84: Time: 0.044 0.044 99.9 84: (ns/day) (hour/ns) -84: Performance: 20.815 1.153 +84: Performance: 33.612 0.714 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190603,9 +190811,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.056 0.056 99.9 +84: Time: 0.054 0.055 99.9 84: (ns/day) (hour/ns) -84: Performance: 26.248 0.914 +84: Performance: 26.937 0.891 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190664,9 +190872,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.061 0.061 100.0 +84: Time: 0.054 0.054 99.9 84: (ns/day) (hour/ns) -84: Performance: 24.235 0.990 +84: Performance: 27.157 0.884 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190725,12 +190933,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.359 0.359 100.0 +84: Time: 0.052 0.052 99.9 84: (ns/day) (hour/ns) -84: Performance: 4.090 5.867 +84: Performance: 28.027 0.856 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (726 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (393 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -190779,9 +190987,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.103 0.103 100.0 +84: Time: 0.050 0.050 99.9 84: (ns/day) (hour/ns) -84: Performance: 14.232 1.686 +84: Performance: 29.201 0.822 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190829,9 +191037,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.044 0.044 99.9 +84: Time: 0.036 0.036 99.9 84: (ns/day) (hour/ns) -84: Performance: 33.623 0.714 +84: Performance: 40.729 0.589 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190881,9 +191089,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.048 0.048 99.9 +84: Time: 0.033 0.033 99.9 84: (ns/day) (hour/ns) -84: Performance: 30.307 0.792 +84: Performance: 44.444 0.540 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190934,9 +191142,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.069 0.069 99.9 +84: Time: 0.054 0.054 99.9 84: (ns/day) (hour/ns) -84: Performance: 21.311 1.126 +84: Performance: 27.192 0.883 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -190987,9 +191195,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.054 0.054 99.9 +84: Time: 0.060 0.060 99.9 84: (ns/day) (hour/ns) -84: Performance: 27.022 0.888 +84: Performance: 24.568 0.977 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -191040,12 +191248,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.060 0.060 99.9 +84: Time: 0.050 0.050 99.9 84: (ns/day) (hour/ns) -84: Performance: 24.590 0.976 +84: Performance: 29.310 0.819 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (459 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (395 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -191090,9 +191298,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.062 0.062 99.9 +84: Time: 0.043 0.043 99.9 84: (ns/day) (hour/ns) -84: Performance: 23.644 1.015 +84: Performance: 34.314 0.699 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191136,9 +191344,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.043 0.043 99.9 +84: Time: 0.030 0.030 99.5 84: (ns/day) (hour/ns) -84: Performance: 34.117 0.703 +84: Performance: 49.254 0.487 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191192,9 +191400,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.050 0.050 99.9 +84: Time: 0.037 0.038 99.9 84: (ns/day) (hour/ns) -84: Performance: 29.275 0.820 +84: Performance: 39.167 0.613 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191249,9 +191457,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.090 0.090 100.0 +84: Time: 0.054 0.054 99.9 84: (ns/day) (hour/ns) -84: Performance: 16.401 1.463 +84: Performance: 27.066 0.887 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191306,9 +191514,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.061 0.061 99.9 +84: Time: 0.059 0.059 99.9 84: (ns/day) (hour/ns) -84: Performance: 24.095 0.996 +84: Performance: 24.977 0.961 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191363,12 +191571,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.057 0.057 100.0 +84: Time: 0.051 0.051 99.9 84: (ns/day) (hour/ns) -84: Performance: 25.984 0.924 +84: Performance: 28.987 0.828 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (398 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (370 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -191421,9 +191629,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.130 0.130 100.0 +84: Time: 0.045 0.045 99.9 84: (ns/day) (hour/ns) -84: Performance: 11.332 2.118 +84: Performance: 32.286 0.743 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191475,9 +191683,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.050 0.050 99.9 +84: Time: 0.033 0.033 99.9 84: (ns/day) (hour/ns) -84: Performance: 29.137 0.824 +84: Performance: 44.486 0.539 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191531,9 +191739,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.046 0.046 99.9 +84: Time: 0.040 0.040 99.9 84: (ns/day) (hour/ns) -84: Performance: 32.095 0.748 +84: Performance: 37.043 0.648 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191588,9 +191796,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.148 0.148 100.0 +84: Time: 0.050 0.050 99.9 84: (ns/day) (hour/ns) -84: Performance: 9.908 2.422 +84: Performance: 29.415 0.816 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191645,9 +191853,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.092 0.092 99.9 +84: Time: 0.029 0.029 99.8 84: (ns/day) (hour/ns) -84: Performance: 15.886 1.511 +84: Performance: 50.281 0.477 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191702,12 +191910,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.049 0.049 99.9 +84: Time: 0.028 0.028 99.8 84: (ns/day) (hour/ns) -84: Performance: 29.735 0.807 +84: Performance: 52.292 0.459 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (611 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (334 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -191752,9 +191960,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.058 0.058 99.9 +84: Time: 0.024 0.024 99.8 84: (ns/day) (hour/ns) -84: Performance: 25.322 0.948 +84: Performance: 60.156 0.399 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191798,9 +192006,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.045 0.045 99.9 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 32.348 0.742 +84: Performance: 102.963 0.233 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191846,9 +192054,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.051 0.052 99.9 +84: Time: 0.038 0.038 99.9 84: (ns/day) (hour/ns) -84: Performance: 28.509 0.842 +84: Performance: 38.179 0.629 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191895,9 +192103,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.058 0.058 99.9 +84: Time: 0.045 0.045 99.9 84: (ns/day) (hour/ns) -84: Performance: 25.406 0.945 +84: Performance: 32.291 0.743 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191944,9 +192152,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.048 0.048 99.9 +84: Time: 0.060 0.060 99.9 84: (ns/day) (hour/ns) -84: Performance: 30.406 0.789 +84: Performance: 24.578 0.976 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191993,12 +192201,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.088 0.088 99.9 +84: Time: 0.045 0.045 99.9 84: (ns/day) (hour/ns) -84: Performance: 16.694 1.438 +84: Performance: 32.616 0.736 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (486 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (316 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -192043,9 +192251,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.047 0.047 99.9 +84: Time: 0.052 0.052 99.9 84: (ns/day) (hour/ns) -84: Performance: 31.185 0.770 +84: Performance: 28.054 0.855 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192089,9 +192297,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.043 0.043 99.9 +84: Time: 0.033 0.033 99.8 84: (ns/day) (hour/ns) -84: Performance: 34.048 0.705 +84: Performance: 44.128 0.544 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192145,9 +192353,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.047 0.047 99.9 +84: Time: 0.041 0.041 99.9 84: (ns/day) (hour/ns) -84: Performance: 31.292 0.767 +84: Performance: 36.102 0.665 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192202,9 +192410,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.061 0.061 99.9 +84: Time: 0.057 0.057 99.9 84: (ns/day) (hour/ns) -84: Performance: 24.236 0.990 +84: Performance: 25.690 0.934 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192259,9 +192467,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.052 0.052 99.9 +84: Time: 0.063 0.063 99.9 84: (ns/day) (hour/ns) -84: Performance: 28.003 0.857 +84: Performance: 23.342 1.028 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192316,12 +192524,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 99.9 +84: Time: 0.061 0.061 99.9 84: (ns/day) (hour/ns) -84: Performance: 27.771 0.864 +84: Performance: 24.122 0.995 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (380 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (392 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -192376,9 +192584,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 99.9 +84: Time: 0.043 0.043 99.9 84: (ns/day) (hour/ns) -84: Performance: 27.514 0.872 +84: Performance: 34.506 0.696 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192432,9 +192640,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.030 99.9 +84: Time: 0.041 0.041 99.9 84: (ns/day) (hour/ns) -84: Performance: 48.240 0.498 +84: Performance: 36.150 0.664 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192498,9 +192706,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.068 0.068 99.9 +84: Time: 0.053 0.053 99.9 84: (ns/day) (hour/ns) -84: Performance: 21.519 1.115 +84: Performance: 27.600 0.870 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192565,9 +192773,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 99.9 +84: Time: 0.058 0.058 99.9 84: (ns/day) (hour/ns) -84: Performance: 27.827 0.862 +84: Performance: 25.465 0.942 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192632,9 +192840,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.047 0.047 99.9 +84: Time: 0.055 0.055 99.9 84: (ns/day) (hour/ns) -84: Performance: 31.350 0.766 +84: Performance: 26.769 0.897 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192699,12 +192907,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.058 0.058 99.9 +84: Time: 0.048 0.048 99.9 84: (ns/day) (hour/ns) -84: Performance: 25.459 0.943 +84: Performance: 30.405 0.789 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (433 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (408 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -192749,9 +192957,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.051 0.051 99.8 +84: Time: 0.043 0.043 99.9 84: (ns/day) (hour/ns) -84: Performance: 28.579 0.840 +84: Performance: 34.472 0.696 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192795,9 +193003,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.036 0.036 99.8 +84: Time: 0.035 0.035 99.9 84: (ns/day) (hour/ns) -84: Performance: 40.672 0.590 +84: Performance: 41.721 0.575 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192843,9 +193051,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.180 0.180 100.0 +84: Time: 0.033 0.033 99.9 84: (ns/day) (hour/ns) -84: Performance: 8.162 2.941 +84: Performance: 44.251 0.542 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192892,9 +193100,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.051 0.051 100.0 +84: Time: 0.057 0.057 99.9 84: (ns/day) (hour/ns) -84: Performance: 28.550 0.841 +84: Performance: 25.858 0.928 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192941,9 +193149,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.054 0.054 100.0 +84: Time: 0.052 0.052 99.9 84: (ns/day) (hour/ns) -84: Performance: 27.195 0.883 +84: Performance: 28.470 0.843 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192990,18 +193198,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.358 0.358 100.0 +84: Time: 0.052 0.052 99.9 84: (ns/day) (hour/ns) -84: Performance: 4.098 5.856 +84: Performance: 28.419 0.845 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (831 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (23906 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (387 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (8864 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (23927 ms total) +84: [==========] 25 tests from 1 test suite ran. (8955 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 23.94 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 9.00 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -193065,7 +193273,7 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.4%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: @@ -193073,9 +193281,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.076 0.038 199.7 +85: Time: 0.064 0.032 199.6 85: (ns/day) (hour/ns) -85: Performance: 38.448 0.624 +85: Performance: 46.091 0.521 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193127,20 +193335,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.6%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.3%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.053 0.026 199.7 +85: Time: 0.040 0.020 199.6 85: (ns/day) (hour/ns) -85: Performance: 55.719 0.431 +85: Performance: 73.104 0.328 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193203,19 +193410,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 8.4%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.3%. +85: Average load imbalance: 6.6%. +85: The balanceable part of the MD step is 35%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 56 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.054 0.027 199.7 +85: Time: 0.039 0.020 199.4 85: (ns/day) (hour/ns) -85: Performance: 53.936 0.445 +85: Performance: 74.893 0.320 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193279,9 +193486,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 10.6%. -85: The balanceable part of the MD step is 32%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.3%. +85: Average load imbalance: 7.2%. +85: The balanceable part of the MD step is 31%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -193289,9 +193496,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.074 0.037 199.8 +85: Time: 0.048 0.024 199.6 85: (ns/day) (hour/ns) -85: Performance: 39.648 0.605 +85: Performance: 61.140 0.393 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193355,18 +193562,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 5.2%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 6.0%. +85: The balanceable part of the MD step is 28%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.075 0.038 199.6 +85: Time: 0.080 0.040 199.8 85: (ns/day) (hour/ns) -85: Performance: 39.156 0.613 +85: Performance: 36.547 0.657 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193430,21 +193637,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 34%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 5.8%. +85: The balanceable part of the MD step is 0%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.0%. 85: 85: 85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.098 0.049 199.8 +85: Time: 0.880 0.440 200.0 85: (ns/day) (hour/ns) -85: Performance: 29.904 0.803 +85: Performance: 3.339 7.188 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (314 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1514 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -193506,18 +193713,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 2.3%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.078 0.039 199.7 +85: Time: 0.082 0.041 199.8 85: (ns/day) (hour/ns) -85: Performance: 37.438 0.641 +85: Performance: 35.708 0.672 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193578,18 +193785,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.1%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.067 0.034 199.7 +85: Time: 0.052 0.026 199.7 85: (ns/day) (hour/ns) -85: Performance: 43.574 0.551 +85: Performance: 56.100 0.428 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193652,19 +193859,28 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.4%. -85: The balanceable part of the MD step is 36%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Average load imbalance: 19.9%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 10.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 10.9 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. +85: +85: NOTE: 15 % of the run time was spent in domain decomposition, +85: 0 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 55 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 199.5 +85: Time: 0.365 0.182 199.9 85: (ns/day) (hour/ns) -85: Performance: 74.480 0.322 +85: Performance: 8.052 2.980 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193728,18 +193944,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 4.7%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.102 0.051 199.8 +85: Time: 0.055 0.028 199.3 85: (ns/day) (hour/ns) -85: Performance: 28.648 0.838 +85: Performance: 53.375 0.450 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193802,19 +194018,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.4%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.043 199.7 +85: Time: 0.082 0.041 199.7 85: (ns/day) (hour/ns) -85: Performance: 33.808 0.710 +85: Performance: 35.861 0.669 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193878,21 +194095,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 4.5%. +85: The balanceable part of the MD step is 37%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.085 0.043 199.7 +85: Time: 0.087 0.043 199.8 85: (ns/day) (hour/ns) -85: Performance: 34.454 0.697 +85: Performance: 33.766 0.711 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (348 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1609 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -193946,18 +194163,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. +85: Average load imbalance: 2.3%. 85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.063 0.032 199.6 +85: Time: 0.073 0.036 199.7 85: (ns/day) (hour/ns) -85: Performance: 46.477 0.516 +85: Performance: 40.341 0.595 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194010,18 +194227,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.3%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 1%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.0%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.058 0.029 199.7 +85: Time: 0.109 0.068 160.6 85: (ns/day) (hour/ns) -85: Performance: 50.176 0.478 +85: Performance: 21.662 1.108 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194076,18 +194293,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 0.5%. +85: The balanceable part of the MD step is 22%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 40 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.054 0.027 199.7 +85: Time: 0.050 0.056 88.7 85: (ns/day) (hour/ns) -85: Performance: 54.676 0.439 +85: Performance: 26.040 0.922 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194142,20 +194359,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.6%. -85: The balanceable part of the MD step is 36%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 52 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.075 0.038 199.8 +85: Time: 0.063 0.032 199.7 85: (ns/day) (hour/ns) -85: Performance: 38.939 0.616 +85: Performance: 46.451 0.517 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194211,18 +194427,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 4.2%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 62 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.043 199.7 +85: Time: 0.075 0.050 150.9 85: (ns/day) (hour/ns) -85: Performance: 33.803 0.710 +85: Performance: 29.520 0.813 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194278,22 +194494,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.7%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.6%. +85: Average load imbalance: 5.4%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 63 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.073 0.037 199.5 +85: Time: 0.075 0.059 125.5 85: (ns/day) (hour/ns) -85: Performance: 40.052 0.599 +85: Performance: 24.711 0.971 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (300 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (995 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -194347,18 +194563,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 2.4%. +85: The balanceable part of the MD step is 2%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 38 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.068 0.034 199.7 +85: Time: 0.064 0.032 199.7 85: (ns/day) (hour/ns) -85: Performance: 42.956 0.559 +85: Performance: 46.027 0.521 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194410,20 +194626,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.6%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 2%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.0%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.062 0.031 199.7 +85: Time: 0.047 0.024 199.6 85: (ns/day) (hour/ns) -85: Performance: 47.290 0.508 +85: Performance: 62.473 0.384 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194478,19 +194693,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 8.0%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.1%. +85: Average load imbalance: 5.0%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.0%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 54 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.062 0.031 199.6 +85: Time: 0.042 0.023 185.5 85: (ns/day) (hour/ns) -85: Performance: 47.325 0.507 +85: Performance: 64.624 0.371 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194546,18 +194761,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. +85: Average load imbalance: 4.5%. 85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.085 0.042 199.7 +85: Time: 0.039 0.020 199.5 85: (ns/day) (hour/ns) -85: Performance: 34.575 0.694 +85: Performance: 74.420 0.322 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194612,19 +194827,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.6%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 56 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.094 0.047 199.8 +85: Time: 0.079 0.051 153.0 85: (ns/day) (hour/ns) -85: Performance: 31.070 0.772 +85: Performance: 28.574 0.840 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194679,23 +194895,22 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.5%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 5.2%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.0%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.064 0.032 199.7 +85: Time: 0.067 0.033 199.7 85: (ns/day) (hour/ns) -85: Performance: 45.913 0.523 +85: Performance: 43.907 0.547 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (310 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (680 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -194742,13 +194957,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 57 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.061 0.031 199.5 +85: Time: 0.082 0.041 199.0 85: (ns/day) (hour/ns) -85: Performance: 47.652 0.504 +85: Performance: 35.774 0.671 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194794,13 +195009,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.397 0.198 199.9 +85: Time: 0.077 0.039 199.7 85: (ns/day) (hour/ns) -85: Performance: 7.400 3.243 +85: Performance: 37.936 0.633 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194860,9 +195075,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.073 0.037 199.6 +85: Time: 0.032 0.016 199.5 85: (ns/day) (hour/ns) -85: Performance: 40.132 0.598 +85: Performance: 92.250 0.260 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194919,13 +195134,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 54 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.039 199.7 +85: Time: 0.087 0.044 199.6 85: (ns/day) (hour/ns) -85: Performance: 38.085 0.630 +85: Performance: 33.539 0.716 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -194982,13 +195197,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.091 0.046 199.8 +85: Time: 0.035 0.018 199.5 85: (ns/day) (hour/ns) -85: Performance: 32.107 0.748 +85: Performance: 82.591 0.291 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -195049,12 +195264,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.040 199.6 +85: Time: 0.079 0.040 199.8 85: (ns/day) (hour/ns) -85: Performance: 37.133 0.646 +85: Performance: 36.935 0.650 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (501 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1466 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -195113,9 +195328,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.080 0.040 199.6 +85: Time: 0.048 0.024 199.6 85: (ns/day) (hour/ns) -85: Performance: 36.646 0.655 +85: Performance: 61.588 0.390 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195169,13 +195384,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 57 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.056 0.028 199.7 +85: Time: 0.059 0.031 186.8 85: (ns/day) (hour/ns) -85: Performance: 52.740 0.455 +85: Performance: 46.638 0.515 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195235,9 +195450,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.052 0.026 199.6 +85: Time: 0.034 0.017 199.5 85: (ns/day) (hour/ns) -85: Performance: 56.215 0.427 +85: Performance: 86.426 0.278 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195294,13 +195509,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 63 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.043 199.8 +85: Time: 0.104 0.058 180.1 85: (ns/day) (hour/ns) -85: Performance: 33.836 0.709 +85: Performance: 25.487 0.942 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195357,13 +195572,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 66 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.081 0.041 199.7 +85: Time: 0.119 0.091 130.0 85: (ns/day) (hour/ns) -85: Performance: 36.149 0.664 +85: Performance: 16.081 1.492 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195420,16 +195635,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.073 0.037 199.7 +85: Time: 0.040 0.020 199.5 85: (ns/day) (hour/ns) -85: Performance: 40.195 0.597 +85: Performance: 74.176 0.324 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (339 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1097 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -195476,13 +195691,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 70 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.073 0.037 199.7 +85: Time: 0.095 0.052 184.4 85: (ns/day) (hour/ns) -85: Performance: 40.072 0.599 +85: Performance: 28.459 0.843 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195532,9 +195747,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.060 0.030 199.7 +85: Time: 0.040 0.020 199.5 85: (ns/day) (hour/ns) -85: Performance: 49.290 0.487 +85: Performance: 73.894 0.325 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195582,13 +195797,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 59 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.055 0.028 199.6 +85: Time: 0.039 0.020 199.3 85: (ns/day) (hour/ns) -85: Performance: 53.175 0.451 +85: Performance: 75.026 0.320 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195637,13 +195852,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.082 0.041 199.7 +85: Time: 0.032 0.016 199.4 85: (ns/day) (hour/ns) -85: Performance: 35.602 0.674 +85: Performance: 91.802 0.261 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195692,13 +195907,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 54 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.078 0.039 199.7 +85: Time: 1.696 0.850 199.5 85: (ns/day) (hour/ns) -85: Performance: 37.808 0.635 +85: Performance: 1.728 13.888 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195747,16 +195962,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 56 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.090 0.045 199.8 +85: Time: 0.055 0.027 199.6 85: (ns/day) (hour/ns) -85: Performance: 32.752 0.733 +85: Performance: 53.531 0.448 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (334 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1947 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -195803,13 +196018,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent in domain decomposition, +85: 0 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.061 0.030 199.7 +85: Time: 0.180 0.090 199.9 85: (ns/day) (hour/ns) -85: Performance: 48.225 0.498 +85: Performance: 16.291 1.473 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195859,9 +196078,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.059 0.029 199.7 +85: Time: 0.028 0.014 199.1 85: (ns/day) (hour/ns) -85: Performance: 49.810 0.482 +85: Performance: 104.748 0.229 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195909,13 +196128,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 58 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.071 0.036 199.7 +85: Time: 0.960 0.496 193.6 85: (ns/day) (hour/ns) -85: Performance: 41.098 0.584 +85: Performance: 2.962 8.103 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195964,13 +196183,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.104 0.052 199.8 +85: Time: 0.040 0.020 199.6 85: (ns/day) (hour/ns) -85: Performance: 28.162 0.852 +85: Performance: 73.949 0.325 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -196019,13 +196238,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 22 % of the run time was spent in domain decomposition, +85: 0 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 38 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.090 0.045 199.7 +85: Time: 0.501 0.251 200.0 85: (ns/day) (hour/ns) -85: Performance: 32.656 0.735 +85: Performance: 5.863 4.093 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -196074,16 +196297,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.089 0.045 199.8 +85: Time: 0.042 0.021 199.5 85: (ns/day) (hour/ns) -85: Performance: 32.994 0.727 +85: Performance: 70.061 0.343 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (329 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3838 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -196139,9 +196362,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.039 199.8 +85: Time: 0.040 0.020 199.5 85: (ns/day) (hour/ns) -85: Performance: 37.352 0.643 +85: Performance: 74.171 0.324 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196192,13 +196415,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 58 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.054 0.027 199.7 +85: Time: 0.039 0.020 199.5 85: (ns/day) (hour/ns) -85: Performance: 54.780 0.438 +85: Performance: 75.099 0.320 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196259,13 +196482,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 57 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.056 0.028 199.7 +85: Time: 0.047 0.024 199.5 85: (ns/day) (hour/ns) -85: Performance: 52.212 0.460 +85: Performance: 62.255 0.386 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196331,9 +196554,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.072 0.036 199.8 +85: Time: 0.069 0.035 199.7 85: (ns/day) (hour/ns) -85: Performance: 40.734 0.589 +85: Performance: 42.352 0.567 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196395,13 +196618,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.082 0.041 199.8 +85: Time: 0.047 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 35.948 0.668 +85: Performance: 62.669 0.383 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196463,16 +196686,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.069 0.035 199.8 +85: Time: 0.074 0.037 199.7 85: (ns/day) (hour/ns) -85: Performance: 42.263 0.568 +85: Performance: 39.906 0.601 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (337 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (567 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -196536,9 +196759,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.075 0.037 199.8 +85: Time: 0.052 0.026 199.4 85: (ns/day) (hour/ns) -85: Performance: 39.256 0.611 +85: Performance: 56.804 0.423 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196601,9 +196824,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.059 0.030 199.6 +85: Time: 0.055 0.028 199.6 85: (ns/day) (hour/ns) -85: Performance: 49.539 0.484 +85: Performance: 53.005 0.453 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196668,9 +196891,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.051 0.026 199.7 +85: Time: 0.051 0.025 199.6 85: (ns/day) (hour/ns) -85: Performance: 57.467 0.418 +85: Performance: 57.985 0.414 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196732,13 +196955,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 53 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.095 0.047 199.8 +85: Time: 1.013 0.506 200.0 85: (ns/day) (hour/ns) -85: Performance: 30.984 0.775 +85: Performance: 2.900 8.275 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196804,9 +197027,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.062 0.031 199.5 +85: Time: 0.057 0.028 199.6 85: (ns/day) (hour/ns) -85: Performance: 47.480 0.505 +85: Performance: 51.853 0.463 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196868,16 +197091,20 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 0 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 5.800 2.900 200.0 +85: Time: 0.829 0.414 200.0 85: (ns/day) (hour/ns) -85: Performance: 0.506 47.384 +85: Performance: 3.544 6.772 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3187 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3663 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -196933,9 +197160,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.073 0.037 199.7 +85: Time: 0.039 0.020 199.3 85: (ns/day) (hour/ns) -85: Performance: 40.222 0.597 +85: Performance: 74.779 0.321 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196990,9 +197217,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.056 0.028 199.6 +85: Time: 0.050 0.025 199.6 85: (ns/day) (hour/ns) -85: Performance: 51.885 0.463 +85: Performance: 59.194 0.405 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197049,9 +197276,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.071 0.035 199.7 +85: Time: 0.032 0.016 199.5 85: (ns/day) (hour/ns) -85: Performance: 41.449 0.579 +85: Performance: 92.471 0.260 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197105,13 +197332,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 55 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.094 0.047 199.8 +85: Time: 0.063 0.031 199.6 85: (ns/day) (hour/ns) -85: Performance: 31.265 0.768 +85: Performance: 46.632 0.515 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197165,13 +197392,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.081 0.041 199.7 +85: Time: 0.040 0.020 199.4 85: (ns/day) (hour/ns) -85: Performance: 36.202 0.663 +85: Performance: 73.486 0.327 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197229,12 +197456,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.039 199.7 +85: Time: 0.040 0.020 199.5 85: (ns/day) (hour/ns) -85: Performance: 38.061 0.631 +85: Performance: 73.782 0.325 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (355 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (467 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -197290,9 +197517,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.080 0.040 199.6 +85: Time: 0.054 0.027 199.5 85: (ns/day) (hour/ns) -85: Performance: 36.696 0.654 +85: Performance: 53.952 0.445 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197343,13 +197570,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 56 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.655 0.327 200.0 +85: Time: 0.055 0.028 199.6 85: (ns/day) (hour/ns) -85: Performance: 4.485 5.351 +85: Performance: 53.069 0.452 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197402,13 +197629,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 64 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.059 0.030 199.6 +85: Time: 0.052 0.026 199.4 85: (ns/day) (hour/ns) -85: Performance: 49.361 0.486 +85: Performance: 56.316 0.426 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197462,13 +197689,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 54 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.040 199.7 +85: Time: 0.885 0.442 200.0 85: (ns/day) (hour/ns) -85: Performance: 37.008 0.649 +85: Performance: 3.320 7.229 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197526,9 +197753,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.091 0.046 199.1 +85: Time: 0.040 0.020 199.5 85: (ns/day) (hour/ns) -85: Performance: 32.047 0.749 +85: Performance: 74.019 0.324 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197582,16 +197809,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.072 0.036 199.7 +85: Time: 0.045 0.023 199.6 85: (ns/day) (hour/ns) -85: Performance: 40.648 0.590 +85: Performance: 64.918 0.370 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (771 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1539 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -197638,13 +197865,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.040 199.8 +85: Time: 0.033 0.016 199.4 85: (ns/day) (hour/ns) -85: Performance: 37.065 0.648 +85: Performance: 89.408 0.268 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197690,13 +197917,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 56 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.055 0.028 199.7 +85: Time: 0.055 0.028 199.4 85: (ns/day) (hour/ns) -85: Performance: 53.352 0.450 +85: Performance: 53.082 0.452 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197752,13 +197979,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.060 0.030 199.7 +85: Time: 0.408 0.204 200.0 85: (ns/day) (hour/ns) -85: Performance: 48.851 0.491 +85: Performance: 7.203 3.332 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197815,13 +198042,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 70 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.070 0.035 199.8 +85: Time: 0.055 0.047 116.0 85: (ns/day) (hour/ns) -85: Performance: 41.832 0.574 +85: Performance: 30.922 0.776 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197878,13 +198105,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.090 0.045 199.8 +85: Time: 0.084 0.042 199.7 85: (ns/day) (hour/ns) -85: Performance: 32.678 0.734 +85: Performance: 34.766 0.690 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197941,16 +198168,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.086 0.043 199.8 +85: Time: 1.068 0.534 200.0 85: (ns/day) (hour/ns) -85: Performance: 34.312 0.699 +85: Performance: 2.750 8.726 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (335 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2102 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -198009,9 +198236,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.072 0.036 199.8 +85: Time: 0.063 0.032 199.6 85: (ns/day) (hour/ns) -85: Performance: 40.825 0.588 +85: Performance: 46.245 0.519 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198069,9 +198296,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.065 0.033 199.8 +85: Time: 0.037 0.018 199.5 85: (ns/day) (hour/ns) -85: Performance: 45.032 0.533 +85: Performance: 79.431 0.302 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198127,13 +198354,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 59 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.058 0.029 199.7 +85: Time: 0.038 0.019 199.4 85: (ns/day) (hour/ns) -85: Performance: 50.827 0.472 +85: Performance: 78.114 0.307 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198194,9 +198421,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.080 0.040 199.8 +85: Time: 0.087 0.044 199.8 85: (ns/day) (hour/ns) -85: Performance: 36.597 0.656 +85: Performance: 33.562 0.715 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198257,9 +198484,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.040 199.8 +85: Time: 0.071 0.035 199.8 85: (ns/day) (hour/ns) -85: Performance: 37.085 0.647 +85: Performance: 41.605 0.577 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198320,12 +198547,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.082 0.041 199.8 +85: Time: 0.138 0.069 199.9 85: (ns/day) (hour/ns) -85: Performance: 35.595 0.674 +85: Performance: 21.246 1.130 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (333 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (1615 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -198376,9 +198603,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.070 0.035 199.8 +85: Time: 0.069 0.034 199.8 85: (ns/day) (hour/ns) -85: Performance: 42.010 0.571 +85: Performance: 42.744 0.561 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198424,13 +198651,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 72 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.060 0.030 199.8 +85: Time: 0.048 0.049 97.2 85: (ns/day) (hour/ns) -85: Performance: 48.667 0.493 +85: Performance: 29.680 0.809 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198478,13 +198705,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.055 0.028 199.4 +85: Time: 0.376 0.188 200.0 85: (ns/day) (hour/ns) -85: Performance: 53.088 0.452 +85: Performance: 7.808 3.074 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198537,9 +198764,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.043 199.8 +85: Time: 0.086 0.043 199.8 85: (ns/day) (hour/ns) -85: Performance: 33.891 0.708 +85: Performance: 34.272 0.700 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198588,13 +198815,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.076 0.038 199.8 +85: Time: 0.061 0.030 199.7 85: (ns/day) (hour/ns) -85: Performance: 38.699 0.620 +85: Performance: 48.455 0.495 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198647,12 +198874,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.074 0.037 199.8 +85: Time: 0.095 0.048 199.8 85: (ns/day) (hour/ns) -85: Performance: 39.594 0.606 +85: Performance: 30.782 0.780 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (328 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (1060 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -198699,13 +198926,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.066 0.033 199.5 +85: Time: 0.089 0.045 199.8 85: (ns/day) (hour/ns) -85: Performance: 44.184 0.543 +85: Performance: 32.857 0.730 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198751,13 +198978,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.045 0.023 199.6 +85: Time: 0.196 0.107 182.3 85: (ns/day) (hour/ns) -85: Performance: 64.544 0.372 +85: Performance: 13.665 1.756 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198805,13 +199032,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 36 % of the run time was spent in domain decomposition, +85: 0 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.046 0.023 199.7 +85: Time: 0.098 0.049 199.8 85: (ns/day) (hour/ns) -85: Performance: 63.307 0.379 +85: Performance: 29.850 0.804 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198860,13 +199091,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 50 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.069 0.034 199.6 +85: Time: 0.112 0.064 173.4 85: (ns/day) (hour/ns) -85: Performance: 42.804 0.561 +85: Performance: 22.818 1.052 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198919,9 +199150,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.083 0.041 199.7 +85: Time: 0.115 0.057 199.8 85: (ns/day) (hour/ns) -85: Performance: 35.462 0.677 +85: Performance: 25.619 0.937 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198976,10 +199207,10 @@ 85: Core t (s) Wall t (s) (%) 85: Time: 0.080 0.040 199.8 85: (ns/day) (hour/ns) -85: Performance: 36.747 0.653 +85: Performance: 36.654 0.655 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (318 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (1571 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -199033,15 +199264,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.4%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.092 0.046 199.6 +85: Time: 0.064 0.032 199.4 85: (ns/day) (hour/ns) -85: Performance: 31.936 0.752 +85: Performance: 45.976 0.522 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199093,16 +199324,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.2%. 85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: +85: NOTE: 42 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.083 0.042 199.4 +85: Time: 0.160 0.080 199.6 85: (ns/day) (hour/ns) -85: Performance: 35.142 0.683 +85: Performance: 18.362 1.307 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199164,17 +199399,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.1%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.3%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.053 0.027 199.1 +85: Time: 0.029 0.015 199.1 85: (ns/day) (hour/ns) -85: Performance: 54.704 0.439 +85: Performance: 99.359 0.242 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199238,15 +199472,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 1%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.131 0.065 199.6 +85: Time: 0.128 0.064 199.7 85: (ns/day) (hour/ns) -85: Performance: 22.439 1.070 +85: Performance: 22.861 1.050 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199310,15 +199544,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 5.0%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: 85: +85: NOTE: 8 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.092 0.046 199.5 +85: Time: 0.064 0.032 199.2 85: (ns/day) (hour/ns) -85: Performance: 31.929 0.752 +85: Performance: 45.842 0.524 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199381,19 +199618,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 94.1%. +85: The balanceable part of the MD step is 26%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 24.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 24.1 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.099 0.050 199.6 +85: Time: 0.245 0.123 199.8 85: (ns/day) (hour/ns) -85: Performance: 29.529 0.813 +85: Performance: 11.956 2.007 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (410 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (835 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -199455,15 +199698,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.8%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.092 0.046 199.6 +85: Time: 0.056 0.028 199.4 85: (ns/day) (hour/ns) -85: Performance: 31.934 0.752 +85: Performance: 52.655 0.456 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199524,15 +199767,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 3.2%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.038 199.5 +85: Time: 0.482 0.241 199.9 85: (ns/day) (hour/ns) -85: Performance: 38.282 0.627 +85: Performance: 6.092 3.940 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199594,16 +199837,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.6%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 12.5%. +85: The balanceable part of the MD step is 67%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 8.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: +85: NOTE: 8.4 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: +85: NOTE: 7 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.070 0.035 199.4 +85: Time: 3.653 1.827 200.0 85: (ns/day) (hour/ns) -85: Performance: 41.888 0.573 +85: Performance: 0.804 29.848 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199667,15 +199919,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 4%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.094 0.047 199.6 +85: Time: 2.194 1.097 200.0 85: (ns/day) (hour/ns) -85: Performance: 31.069 0.772 +85: Performance: 1.339 17.929 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199738,16 +199990,17 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.2%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.095 0.048 199.5 +85: Time: 2.016 1.008 200.0 85: (ns/day) (hour/ns) -85: Performance: 30.912 0.776 +85: Performance: 1.457 16.470 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199811,24 +200064,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 19.1%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 9.1%. +85: Average load imbalance: 4.3%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 9.1 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. +85: +85: NOTE: 17 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.095 0.048 199.5 +85: Time: 0.554 0.282 196.8 85: (ns/day) (hour/ns) -85: Performance: 30.748 0.781 +85: Performance: 5.214 4.603 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (340 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (5952 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -199882,15 +200133,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Average load imbalance: 2.1%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.080 0.040 199.5 +85: Time: 0.334 0.167 199.9 85: (ns/day) (hour/ns) -85: Performance: 36.513 0.657 +85: Performance: 8.798 2.728 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199943,15 +200194,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.0%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.119 0.060 199.6 +85: Time: 0.904 0.452 200.0 85: (ns/day) (hour/ns) -85: Performance: 24.560 0.977 +85: Performance: 3.249 7.387 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200005,16 +200256,17 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 5.1%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.6%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.083 0.042 199.5 +85: Time: 0.109 0.055 199.7 85: (ns/day) (hour/ns) -85: Performance: 35.158 0.683 +85: Performance: 26.867 0.893 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200070,16 +200322,24 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.1%. +85: Average load imbalance: 12.0%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.5%. +85: Part of the total run time spent waiting due to load imbalance: 6.0%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. +85: +85: NOTE: 22 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.117 0.059 199.6 +85: Time: 0.878 0.444 197.9 85: (ns/day) (hour/ns) -85: Performance: 24.990 0.960 +85: Performance: 3.310 7.250 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200135,15 +200395,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Average load imbalance: 6.3%. +85: The balanceable part of the MD step is 11%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.100 0.050 199.5 +85: Time: 0.117 0.059 199.7 85: (ns/day) (hour/ns) -85: Performance: 29.392 0.817 +85: Performance: 25.005 0.960 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200199,18 +200459,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: 85: +85: NOTE: 19 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.095 0.047 199.5 +85: Time: 0.267 0.144 185.7 85: (ns/day) (hour/ns) -85: Performance: 30.973 0.775 +85: Performance: 10.199 2.353 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (399 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (2532 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -200258,9 +200521,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.090 0.045 199.5 +85: Time: 0.106 0.053 199.6 85: (ns/day) (hour/ns) -85: Performance: 32.499 0.738 +85: Performance: 27.751 0.865 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200307,9 +200570,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.040 199.4 +85: Time: 0.067 0.034 199.5 85: (ns/day) (hour/ns) -85: Performance: 36.989 0.649 +85: Performance: 43.764 0.548 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200366,9 +200629,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.078 0.039 199.4 +85: Time: 0.105 0.077 136.8 85: (ns/day) (hour/ns) -85: Performance: 37.399 0.642 +85: Performance: 19.196 1.250 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200426,9 +200689,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.109 0.054 199.5 +85: Time: 0.108 0.054 199.6 85: (ns/day) (hour/ns) -85: Performance: 26.959 0.890 +85: Performance: 27.089 0.886 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200485,10 +200748,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 14 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.096 0.048 199.5 +85: Time: 0.176 0.098 179.9 85: (ns/day) (hour/ns) -85: Performance: 30.603 0.784 +85: Performance: 14.984 1.602 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200546,12 +200812,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.097 0.048 199.6 +85: Time: 0.127 0.064 199.7 85: (ns/day) (hour/ns) -85: Performance: 30.297 0.792 +85: Performance: 23.113 1.038 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (357 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (982 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -200607,9 +200873,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.086 0.043 199.6 +85: Time: 0.158 0.079 199.6 85: (ns/day) (hour/ns) -85: Performance: 33.982 0.706 +85: Performance: 18.519 1.296 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200664,9 +200930,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.073 0.036 199.4 +85: Time: 0.113 0.056 199.7 85: (ns/day) (hour/ns) -85: Performance: 40.272 0.596 +85: Performance: 26.053 0.921 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200723,9 +200989,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.081 0.040 199.0 +85: Time: 0.099 0.050 198.5 85: (ns/day) (hour/ns) -85: Performance: 36.292 0.661 +85: Performance: 29.307 0.819 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200783,9 +201049,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.096 0.048 199.4 +85: Time: 0.537 0.269 199.9 85: (ns/day) (hour/ns) -85: Performance: 30.457 0.788 +85: Performance: 5.470 4.387 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200843,9 +201109,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.044 199.4 +85: Time: 0.154 0.077 199.6 85: (ns/day) (hour/ns) -85: Performance: 33.530 0.716 +85: Performance: 18.991 1.264 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200903,12 +201169,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.043 199.4 +85: Time: 0.169 0.085 199.8 85: (ns/day) (hour/ns) -85: Performance: 33.826 0.710 +85: Performance: 17.345 1.384 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (356 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (1485 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -200956,9 +201222,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.059 0.029 199.3 +85: Time: 0.192 0.096 199.7 85: (ns/day) (hour/ns) -85: Performance: 49.955 0.480 +85: Performance: 15.288 1.570 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201004,10 +201270,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 5 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.037 0.019 198.3 +85: Time: 0.077 0.039 199.5 85: (ns/day) (hour/ns) -85: Performance: 78.986 0.304 +85: Performance: 37.845 0.634 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201056,9 +201325,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.075 0.038 199.4 +85: Time: 0.099 0.050 199.4 85: (ns/day) (hour/ns) -85: Performance: 38.885 0.617 +85: Performance: 29.495 0.814 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201108,9 +201377,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.102 0.051 199.4 +85: Time: 0.098 0.049 199.6 85: (ns/day) (hour/ns) -85: Performance: 28.628 0.838 +85: Performance: 29.827 0.805 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201160,9 +201429,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.094 0.047 199.5 +85: Time: 0.277 0.138 199.9 85: (ns/day) (hour/ns) -85: Performance: 31.328 0.766 +85: Performance: 10.615 2.261 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201211,13 +201480,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 31 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.094 0.047 199.4 +85: Time: 0.152 0.076 199.6 85: (ns/day) (hour/ns) -85: Performance: 31.039 0.773 +85: Performance: 19.280 1.245 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (336 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (1851 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -201265,9 +201537,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.044 199.5 +85: Time: 0.059 0.029 199.4 85: (ns/day) (hour/ns) -85: Performance: 33.519 0.716 +85: Performance: 49.964 0.480 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201314,9 +201586,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.080 0.040 199.3 +85: Time: 0.048 0.024 198.6 85: (ns/day) (hour/ns) -85: Performance: 36.748 0.653 +85: Performance: 61.142 0.393 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201372,10 +201644,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 42 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.082 0.041 199.4 +85: Time: 0.163 0.098 167.3 85: (ns/day) (hour/ns) -85: Performance: 35.736 0.672 +85: Performance: 15.052 1.594 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201433,9 +201708,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.107 0.053 199.5 +85: Time: 0.157 0.079 199.8 85: (ns/day) (hour/ns) -85: Performance: 27.457 0.874 +85: Performance: 18.695 1.284 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201493,9 +201768,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.085 0.043 199.3 +85: Time: 0.089 0.049 181.2 85: (ns/day) (hour/ns) -85: Performance: 34.514 0.695 +85: Performance: 29.759 0.806 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201552,13 +201827,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 20 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.116 0.058 199.6 +85: Time: 0.069 0.035 199.3 85: (ns/day) (hour/ns) -85: Performance: 25.196 0.953 +85: Performance: 42.140 0.570 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (353 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (1282 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -201616,9 +201894,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.039 199.5 +85: Time: 0.088 0.044 199.5 85: (ns/day) (hour/ns) -85: Performance: 37.900 0.633 +85: Performance: 33.458 0.717 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201675,9 +201953,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.037 0.019 198.0 +85: Time: 0.075 0.038 199.4 85: (ns/day) (hour/ns) -85: Performance: 78.630 0.305 +85: Performance: 38.892 0.617 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201744,9 +202022,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.046 0.023 198.9 +85: Time: 0.072 0.036 199.4 85: (ns/day) (hour/ns) -85: Performance: 64.118 0.374 +85: Performance: 40.477 0.593 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201814,9 +202092,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.057 0.029 198.8 +85: Time: 0.044 0.022 199.1 85: (ns/day) (hour/ns) -85: Performance: 50.985 0.471 +85: Performance: 66.665 0.360 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201884,9 +202162,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.057 0.029 199.1 +85: Time: 0.088 0.044 199.2 85: (ns/day) (hour/ns) -85: Performance: 50.934 0.471 +85: Performance: 33.341 0.720 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201954,12 +202232,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.058 0.029 199.0 +85: Time: 0.072 0.036 199.3 85: (ns/day) (hour/ns) -85: Performance: 50.326 0.477 +85: Performance: 40.509 0.592 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (242 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (905 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -202007,9 +202285,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 199.0 +85: Time: 0.040 0.020 199.0 85: (ns/day) (hour/ns) -85: Performance: 74.541 0.322 +85: Performance: 72.684 0.330 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202056,9 +202334,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.038 0.019 198.6 +85: Time: 0.029 0.015 198.8 85: (ns/day) (hour/ns) -85: Performance: 77.439 0.310 +85: Performance: 99.592 0.241 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202107,9 +202385,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.067 0.034 199.0 +85: Time: 0.056 0.028 199.3 85: (ns/day) (hour/ns) -85: Performance: 43.580 0.551 +85: Performance: 52.598 0.456 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202159,9 +202437,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.113 0.056 199.5 +85: Time: 0.040 0.020 198.8 85: (ns/day) (hour/ns) -85: Performance: 26.031 0.922 +85: Performance: 73.658 0.326 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202211,9 +202489,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.115 0.058 199.6 +85: Time: 0.072 0.036 199.2 85: (ns/day) (hour/ns) -85: Performance: 25.406 0.945 +85: Performance: 40.816 0.588 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202263,18 +202541,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.108 0.054 199.6 +85: Time: 0.072 0.036 199.3 85: (ns/day) (hour/ns) -85: Performance: 27.220 0.882 +85: Performance: 40.590 0.591 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (313 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (11859 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (635 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (42201 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (11881 ms total) +85: [==========] 25 tests from 1 test suite ran. (42313 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 11.90 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 42.35 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -202341,9 +202619,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.037 0.037 99.8 +86: Time: 0.027 0.027 99.9 86: (ns/day) (hour/ns) -86: Performance: 39.639 0.605 +86: Performance: 54.802 0.438 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202402,7 +202680,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.025 0.025 99.9 86: (ns/day) (hour/ns) -86: Performance: 58.459 0.411 +86: Performance: 59.292 0.405 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202469,9 +202747,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.8 +86: Time: 0.014 0.014 99.7 86: (ns/day) (hour/ns) -86: Performance: 65.570 0.366 +86: Performance: 105.040 0.228 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202539,9 +202817,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.021 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 42.881 0.560 +86: Performance: 68.314 0.351 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202609,9 +202887,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.038 0.038 99.9 +86: Time: 0.017 0.017 99.8 86: (ns/day) (hour/ns) -86: Performance: 38.812 0.618 +86: Performance: 85.547 0.281 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202679,12 +202957,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.035 99.9 +86: Time: 0.041 0.041 99.9 86: (ns/day) (hour/ns) -86: Performance: 41.633 0.576 +86: Performance: 35.624 0.674 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1409 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1527 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -202742,9 +203020,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.033 99.9 +86: Time: 0.027 0.027 99.8 86: (ns/day) (hour/ns) -86: Performance: 44.566 0.539 +86: Performance: 53.514 0.448 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202801,9 +203079,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.8 +86: Time: 0.029 0.029 99.8 86: (ns/day) (hour/ns) -86: Performance: 61.188 0.392 +86: Performance: 51.294 0.468 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202862,9 +203140,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.8 +86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) -86: Performance: 60.893 0.394 +86: Performance: 94.784 0.253 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202924,9 +203202,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.039 0.039 99.9 86: (ns/day) (hour/ns) -86: Performance: 42.934 0.559 +86: Performance: 37.190 0.645 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -202986,9 +203264,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.032 99.9 +86: Time: 0.033 0.033 99.9 86: (ns/day) (hour/ns) -86: Performance: 45.438 0.528 +86: Performance: 44.989 0.533 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -203048,12 +203326,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.038 0.038 99.8 +86: Time: 0.028 0.028 99.8 86: (ns/day) (hour/ns) -86: Performance: 38.808 0.618 +86: Performance: 53.097 0.452 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1464 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1897 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -203111,9 +203389,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.039 0.039 99.9 +86: Time: 0.051 0.051 99.9 86: (ns/day) (hour/ns) -86: Performance: 37.836 0.634 +86: Performance: 28.963 0.829 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203170,9 +203448,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.8 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 68.154 0.352 +86: Performance: 79.455 0.302 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203231,9 +203509,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.7 +86: Time: 0.016 0.016 99.7 86: (ns/day) (hour/ns) -86: Performance: 63.798 0.376 +86: Performance: 92.724 0.259 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203293,9 +203571,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.711 0.711 100.0 86: (ns/day) (hour/ns) -86: Performance: 43.316 0.554 +86: Performance: 2.066 11.616 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203355,9 +203633,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.039 0.039 99.9 +86: Time: 1.436 1.436 100.0 86: (ns/day) (hour/ns) -86: Performance: 37.510 0.640 +86: Performance: 1.023 23.466 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203417,12 +203695,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.823 0.823 100.0 86: (ns/day) (hour/ns) -86: Performance: 42.634 0.563 +86: Performance: 1.784 13.451 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1261 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (6152 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -203476,9 +203754,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.033 99.9 +86: Time: 0.762 0.762 100.0 86: (ns/day) (hour/ns) -86: Performance: 43.999 0.545 +86: Performance: 1.928 12.450 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203531,9 +203809,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.8 +86: Time: 0.016 0.016 99.7 86: (ns/day) (hour/ns) -86: Performance: 68.762 0.349 +86: Performance: 94.197 0.255 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203596,9 +203874,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.026 99.9 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 56.600 0.424 +86: Performance: 70.285 0.341 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203662,9 +203940,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.8 +86: Time: 0.064 0.064 99.9 86: (ns/day) (hour/ns) -86: Performance: 42.799 0.561 +86: Performance: 22.877 1.049 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203728,9 +204006,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.036 99.9 +86: Time: 0.035 0.035 99.9 86: (ns/day) (hour/ns) -86: Performance: 40.461 0.593 +86: Performance: 42.250 0.568 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203794,12 +204072,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.030 99.9 +86: Time: 0.022 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 49.447 0.485 +86: Performance: 66.277 0.362 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1222 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3147 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -203853,9 +204131,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.029 99.9 +86: Time: 0.060 0.060 99.9 86: (ns/day) (hour/ns) -86: Performance: 50.058 0.479 +86: Performance: 24.478 0.980 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203908,9 +204186,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.028 0.028 99.7 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 52.706 0.455 +86: Performance: 69.934 0.343 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203965,9 +204243,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.026 99.9 +86: Time: 0.025 0.025 99.8 86: (ns/day) (hour/ns) -86: Performance: 55.901 0.429 +86: Performance: 58.871 0.408 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204023,9 +204301,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.068 0.068 99.9 +86: Time: 0.036 0.036 99.9 86: (ns/day) (hour/ns) -86: Performance: 21.493 1.117 +86: Performance: 40.377 0.594 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204081,9 +204359,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.9 +86: Time: 0.034 0.034 99.9 86: (ns/day) (hour/ns) -86: Performance: 58.723 0.409 +86: Performance: 43.356 0.554 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204139,12 +204417,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.038 0.038 99.8 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 39.004 0.615 +86: Performance: 71.715 0.335 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1265 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1933 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -204198,9 +204476,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.036 99.9 +86: Time: 0.018 0.018 99.7 86: (ns/day) (hour/ns) -86: Performance: 40.722 0.589 +86: Performance: 83.026 0.289 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204253,9 +204531,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.026 0.026 99.8 86: (ns/day) (hour/ns) -86: Performance: 145.806 0.165 +86: Performance: 55.654 0.431 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204310,9 +204588,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.014 0.014 99.7 86: (ns/day) (hour/ns) -86: Performance: 153.397 0.156 +86: Performance: 103.035 0.233 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204368,9 +204646,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 116.937 0.205 +86: Performance: 60.504 0.397 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204426,9 +204704,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.030 0.030 99.9 86: (ns/day) (hour/ns) -86: Performance: 109.327 0.220 +86: Performance: 48.550 0.494 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204484,12 +204762,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.8 +86: Time: 0.034 0.034 99.9 86: (ns/day) (hour/ns) -86: Performance: 93.352 0.257 +86: Performance: 42.663 0.563 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1102 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2220 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -204543,9 +204821,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.8 +86: Time: 0.075 0.075 99.9 86: (ns/day) (hour/ns) -86: Performance: 74.864 0.321 +86: Performance: 19.689 1.219 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204598,9 +204876,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.8 +86: Time: 0.038 0.038 99.9 86: (ns/day) (hour/ns) -86: Performance: 131.306 0.183 +86: Performance: 38.288 0.627 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204663,9 +204941,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.044 0.044 99.9 86: (ns/day) (hour/ns) -86: Performance: 143.728 0.167 +86: Performance: 33.612 0.714 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204729,9 +205007,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.6 +86: Time: 0.033 0.033 99.8 86: (ns/day) (hour/ns) -86: Performance: 118.171 0.203 +86: Performance: 44.954 0.534 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204795,9 +205073,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.9 +86: Time: 0.017 0.017 99.8 86: (ns/day) (hour/ns) -86: Performance: 80.400 0.299 +86: Performance: 84.967 0.282 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204861,12 +205139,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.7 +86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) -86: Performance: 108.107 0.222 +86: Performance: 100.273 0.239 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1150 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2679 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -204920,9 +205198,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.9 +86: Time: 0.061 0.061 99.9 86: (ns/day) (hour/ns) -86: Performance: 67.991 0.353 +86: Performance: 24.093 0.996 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204975,9 +205253,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.7 +86: Time: 0.043 0.043 99.9 86: (ns/day) (hour/ns) -86: Performance: 106.694 0.225 +86: Performance: 33.961 0.707 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205032,9 +205310,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.8 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 130.253 0.184 +86: Performance: 90.636 0.265 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205090,9 +205368,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.7 +86: Time: 0.041 0.041 99.9 86: (ns/day) (hour/ns) -86: Performance: 92.627 0.259 +86: Performance: 35.881 0.669 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205148,9 +205426,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.673 1.673 100.0 +86: Time: 0.031 0.031 99.9 86: (ns/day) (hour/ns) -86: Performance: 0.878 27.342 +86: Performance: 48.066 0.499 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205206,12 +205484,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.8 +86: Time: 0.031 0.031 99.9 86: (ns/day) (hour/ns) -86: Performance: 95.427 0.252 +86: Performance: 47.275 0.508 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3146 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2521 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -205265,9 +205543,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.8 +86: Time: 0.139 0.139 100.0 86: (ns/day) (hour/ns) -86: Performance: 80.180 0.299 +86: Performance: 10.579 2.269 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205320,9 +205598,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 102.646 0.234 +86: Performance: 61.974 0.387 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205377,9 +205655,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.8 +86: Time: 0.019 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 90.003 0.267 +86: Performance: 75.199 0.319 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205435,9 +205713,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.040 0.040 99.9 +86: Time: 0.265 0.265 100.0 86: (ns/day) (hour/ns) -86: Performance: 36.809 0.652 +86: Performance: 5.545 4.328 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205493,9 +205771,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.032 0.032 99.9 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 46.162 0.520 +86: Performance: 79.000 0.304 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205551,12 +205829,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.037 0.037 99.9 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 39.275 0.611 +86: Performance: 83.527 0.287 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1349 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2615 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -205614,9 +205892,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.055 0.055 100.0 +86: Time: 0.037 0.037 99.9 86: (ns/day) (hour/ns) -86: Performance: 26.718 0.898 +86: Performance: 39.684 0.605 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205673,9 +205951,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.035 99.9 +86: Time: 0.031 0.031 99.9 86: (ns/day) (hour/ns) -86: Performance: 41.425 0.579 +86: Performance: 46.715 0.514 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205742,9 +206020,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.9 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 90.931 0.264 +86: Performance: 90.800 0.264 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205812,9 +206090,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.037 0.037 99.9 +86: Time: 0.022 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 40.159 0.598 +86: Performance: 65.728 0.365 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205882,9 +206160,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.8 +86: Time: 0.022 0.022 99.9 86: (ns/day) (hour/ns) -86: Performance: 60.276 0.398 +86: Performance: 65.756 0.365 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205952,12 +206230,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.022 0.022 99.9 86: (ns/day) (hour/ns) -86: Performance: 42.933 0.559 +86: Performance: 65.380 0.367 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1403 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2108 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -206015,9 +206293,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.8 +86: Time: 0.023 0.023 99.9 86: (ns/day) (hour/ns) -86: Performance: 65.807 0.365 +86: Performance: 63.230 0.380 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206074,9 +206352,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.016 99.9 +86: Time: 0.028 0.028 99.9 86: (ns/day) (hour/ns) -86: Performance: 94.650 0.254 +86: Performance: 52.674 0.456 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206135,9 +206413,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.9 +86: Time: 0.022 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 105.803 0.227 +86: Performance: 66.956 0.358 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206197,9 +206475,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.8 +86: Time: 0.034 0.034 99.9 86: (ns/day) (hour/ns) -86: Performance: 75.401 0.318 +86: Performance: 42.973 0.558 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206259,9 +206537,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.017 99.7 +86: Time: 0.071 0.072 99.9 86: (ns/day) (hour/ns) -86: Performance: 88.972 0.270 +86: Performance: 20.537 1.169 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206321,12 +206599,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.9 +86: Time: 0.472 0.472 100.0 86: (ns/day) (hour/ns) -86: Performance: 69.479 0.345 +86: Performance: 3.114 7.706 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1185 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2697 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -206380,9 +206658,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.9 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 64.453 0.372 +86: Performance: 64.426 0.373 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206435,9 +206713,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.7 +86: Time: 0.014 0.014 99.7 86: (ns/day) (hour/ns) -86: Performance: 91.755 0.262 +86: Performance: 102.535 0.234 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206500,9 +206778,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.022 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 102.025 0.235 +86: Performance: 65.411 0.367 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206566,9 +206844,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.022 99.5 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 68.283 0.351 +86: Performance: 72.162 0.333 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206632,9 +206910,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.175 1.176 100.0 +86: Time: 0.037 0.037 99.9 86: (ns/day) (hour/ns) -86: Performance: 1.249 19.208 +86: Performance: 39.407 0.609 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206698,12 +206976,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.9 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 58.960 0.407 +86: Performance: 76.868 0.312 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2667 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2227 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -206757,9 +207035,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.027 99.8 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 53.985 0.445 +86: Performance: 68.680 0.349 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206812,9 +207090,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.7 +86: Time: 0.017 0.017 99.6 86: (ns/day) (hour/ns) -86: Performance: 72.668 0.330 +86: Performance: 84.746 0.283 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206869,9 +207147,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.7 +86: Time: 0.015 0.015 99.6 86: (ns/day) (hour/ns) -86: Performance: 66.283 0.362 +86: Performance: 100.532 0.239 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206929,7 +207207,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.025 0.025 99.8 86: (ns/day) (hour/ns) -86: Performance: 58.833 0.408 +86: Performance: 58.381 0.411 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -206985,9 +207263,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.7 +86: Time: 0.028 0.028 99.8 86: (ns/day) (hour/ns) -86: Performance: 72.380 0.332 +86: Performance: 53.166 0.451 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -207043,18 +207321,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.8 +86: Time: 0.059 0.059 99.9 86: (ns/day) (hour/ns) -86: Performance: 67.706 0.354 +86: Performance: 24.956 0.962 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1423 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (20054 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2415 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (34149 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (20074 ms total) +86: [==========] 13 tests from 1 test suite ran. (34241 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 20.10 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 34.28 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -207126,18 +207404,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.4%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 199.1 +87: Time: 0.293 0.147 199.9 87: (ns/day) (hour/ns) -87: Performance: 98.725 0.243 +87: Performance: 10.015 2.396 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207199,18 +207477,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. +87: Average load imbalance: 2.0%. 87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 199.4 +87: Time: 0.056 0.028 199.7 87: (ns/day) (hour/ns) -87: Performance: 91.342 0.263 +87: Performance: 52.626 0.456 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207282,18 +207560,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 57 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.961 0.481 200.0 +87: Time: 0.047 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 3.055 7.856 +87: Performance: 62.356 0.385 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207366,18 +207644,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 4.1%. +87: The balanceable part of the MD step is 30%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 55 % of the run time was spent communicating energies, +87: NOTE: 72 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 199.6 +87: Time: 0.088 0.048 183.2 87: (ns/day) (hour/ns) -87: Performance: 63.685 0.377 +87: Performance: 30.718 0.781 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207450,22 +207728,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.0%. +87: Average load imbalance: 2.9%. 87: The balanceable part of the MD step is 33%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. -87: +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: -87: NOTE: 18 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 15 % of the run time was spent communicating energies, +87: NOTE: 68 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.088 0.544 200.0 +87: Time: 0.086 0.043 199.6 87: (ns/day) (hour/ns) -87: Performance: 2.699 8.893 +87: Performance: 34.159 0.703 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207538,21 +207812,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 32%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 33%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 199.3 +87: Time: 0.040 0.020 199.5 87: (ns/day) (hour/ns) -87: Performance: 85.646 0.280 +87: Performance: 73.672 0.326 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3602 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3062 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -207615,18 +207889,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 0.6%. +87: The balanceable part of the MD step is 12%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 66 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.058 0.045 128.6 +87: Time: 0.045 0.022 199.5 87: (ns/day) (hour/ns) -87: Performance: 32.846 0.731 +87: Performance: 65.342 0.367 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207688,18 +207962,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 52 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.346 0.189 183.1 +87: Time: 0.738 0.369 200.0 87: (ns/day) (hour/ns) -87: Performance: 7.771 3.089 +87: Performance: 3.977 6.034 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207763,18 +208037,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 55 % of the run time was spent communicating energies, +87: NOTE: 51 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.024 199.5 +87: Time: 0.931 0.467 199.2 87: (ns/day) (hour/ns) -87: Performance: 62.437 0.384 +87: Performance: 3.144 7.633 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207839,18 +208113,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. +87: Average load imbalance: 2.6%. 87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 52 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.017 199.3 +87: Time: 0.430 0.237 181.4 87: (ns/day) (hour/ns) -87: Performance: 84.455 0.284 +87: Performance: 6.202 3.870 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207915,18 +208189,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 34%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 3.9%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 199.2 +87: Time: 0.424 0.212 199.9 87: (ns/day) (hour/ns) -87: Performance: 106.434 0.225 +87: Performance: 6.933 3.461 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207991,21 +208265,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 4.0%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 199.3 +87: Time: 0.663 0.332 200.0 87: (ns/day) (hour/ns) -87: Performance: 107.957 0.222 +87: Performance: 4.429 5.419 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1847 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (4264 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -208068,18 +208342,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 199.3 +87: Time: 0.546 0.273 200.0 87: (ns/day) (hour/ns) -87: Performance: 97.967 0.245 +87: Performance: 5.381 4.460 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208141,18 +208415,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.8%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 0.0%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.0%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 198.7 +87: Time: 2.172 1.118 194.3 87: (ns/day) (hour/ns) -87: Performance: 133.299 0.180 +87: Performance: 1.314 18.267 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208216,18 +208490,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.9%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 199.3 +87: Time: 0.095 0.047 199.8 87: (ns/day) (hour/ns) -87: Performance: 131.548 0.182 +87: Performance: 30.933 0.776 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208292,18 +208566,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.4%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.4 +87: Time: 0.064 0.032 199.7 87: (ns/day) (hour/ns) -87: Performance: 104.917 0.229 +87: Performance: 45.693 0.525 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208368,18 +208642,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 28%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.038 0.019 199.4 +87: Time: 0.645 0.323 200.0 87: (ns/day) (hour/ns) -87: Performance: 76.728 0.313 +87: Performance: 4.551 5.274 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208444,21 +208718,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.6%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.031 0.015 199.5 +87: Time: 0.563 0.281 200.0 87: (ns/day) (hour/ns) -87: Performance: 96.060 0.250 +87: Performance: 5.220 4.597 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1054 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (5872 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -208515,9 +208789,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 199.4 +87: Time: 0.229 0.115 199.9 87: (ns/day) (hour/ns) -87: Performance: 98.363 0.244 +87: Performance: 12.812 1.873 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208573,9 +208847,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 198.2 +87: Time: 0.184 0.092 199.8 87: (ns/day) (hour/ns) -87: Performance: 137.545 0.174 +87: Performance: 15.949 1.505 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208640,10 +208914,17 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 23 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.060 0.030 199.5 +87: Time: 1.098 0.549 200.0 87: (ns/day) (hour/ns) -87: Performance: 48.679 0.493 +87: Performance: 2.674 8.975 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208710,9 +208991,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.037 0.019 199.4 +87: Time: 0.045 0.023 199.4 87: (ns/day) (hour/ns) -87: Performance: 78.641 0.305 +87: Performance: 64.770 0.371 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208779,9 +209060,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.068 0.034 199.7 +87: Time: 0.047 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 43.125 0.557 +87: Performance: 62.193 0.386 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208847,13 +209128,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.3 +87: Time: 0.071 0.036 199.6 87: (ns/day) (hour/ns) -87: Performance: 105.273 0.228 +87: Performance: 41.350 0.580 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1154 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3629 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -208910,9 +209194,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.040 0.020 199.5 +87: Time: 0.051 0.026 199.5 87: (ns/day) (hour/ns) -87: Performance: 72.535 0.331 +87: Performance: 57.553 0.417 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208968,9 +209252,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 199.0 +87: Time: 0.039 0.020 199.4 87: (ns/day) (hour/ns) -87: Performance: 139.702 0.172 +87: Performance: 74.880 0.321 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209028,9 +209312,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 199.1 +87: Time: 0.025 0.012 199.0 87: (ns/day) (hour/ns) -87: Performance: 134.703 0.178 +87: Performance: 118.558 0.202 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209088,10 +209372,17 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 38 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 13 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.3 +87: Time: 0.502 0.251 200.0 87: (ns/day) (hour/ns) -87: Performance: 104.776 0.229 +87: Performance: 5.851 4.102 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209150,9 +209441,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.2 +87: Time: 0.026 0.013 199.2 87: (ns/day) (hour/ns) -87: Performance: 104.835 0.229 +87: Performance: 112.164 0.214 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209211,12 +209502,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 199.3 +87: Time: 0.046 0.023 199.5 87: (ns/day) (hour/ns) -87: Performance: 90.342 0.266 +87: Performance: 63.669 0.377 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1168 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3544 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -209273,9 +209564,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.042 0.021 199.5 +87: Time: 0.063 0.032 199.6 87: (ns/day) (hour/ns) -87: Performance: 70.560 0.340 +87: Performance: 46.474 0.516 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209331,9 +209622,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 198.8 +87: Time: 0.031 0.016 199.3 87: (ns/day) (hour/ns) -87: Performance: 126.042 0.190 +87: Performance: 94.587 0.254 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209391,9 +209682,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 199.1 +87: Time: 0.024 0.012 198.9 87: (ns/day) (hour/ns) -87: Performance: 140.364 0.171 +87: Performance: 120.848 0.199 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209452,9 +209743,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.071 0.035 199.6 +87: Time: 0.045 0.022 199.5 87: (ns/day) (hour/ns) -87: Performance: 41.440 0.579 +87: Performance: 65.791 0.365 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209513,9 +209804,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 199.3 +87: Time: 0.063 0.031 199.6 87: (ns/day) (hour/ns) -87: Performance: 101.175 0.237 +87: Performance: 46.672 0.514 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209574,12 +209865,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 198.9 +87: Time: 0.045 0.022 199.5 87: (ns/day) (hour/ns) -87: Performance: 90.185 0.266 +87: Performance: 65.593 0.366 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1192 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (3427 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -209636,9 +209927,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.075 0.037 199.7 +87: Time: 0.095 0.048 199.8 87: (ns/day) (hour/ns) -87: Performance: 39.173 0.613 +87: Performance: 30.781 0.780 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209694,9 +209985,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 199.3 +87: Time: 0.056 0.028 199.7 87: (ns/day) (hour/ns) -87: Performance: 127.238 0.189 +87: Performance: 52.488 0.457 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209762,9 +210053,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.011 199.2 +87: Time: 0.085 0.043 199.6 87: (ns/day) (hour/ns) -87: Performance: 129.195 0.186 +87: Performance: 34.410 0.697 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209831,9 +210122,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 198.6 +87: Time: 0.694 0.347 200.0 87: (ns/day) (hour/ns) -87: Performance: 103.738 0.231 +87: Performance: 4.232 5.672 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209900,9 +210191,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.073 0.037 199.7 +87: Time: 0.086 0.043 199.6 87: (ns/day) (hour/ns) -87: Performance: 40.072 0.599 +87: Performance: 34.269 0.700 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209969,12 +210260,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.014 199.4 +87: Time: 0.043 0.022 199.6 87: (ns/day) (hour/ns) -87: Performance: 102.620 0.234 +87: Performance: 67.741 0.354 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1218 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (4080 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -210031,9 +210322,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.024 199.6 +87: Time: 0.055 0.028 199.6 87: (ns/day) (hour/ns) -87: Performance: 61.975 0.387 +87: Performance: 52.958 0.453 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210089,9 +210380,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.2 +87: Time: 0.052 0.026 199.6 87: (ns/day) (hour/ns) -87: Performance: 113.602 0.211 +87: Performance: 56.078 0.428 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210149,9 +210440,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 199.0 +87: Time: 0.066 0.033 199.5 87: (ns/day) (hour/ns) -87: Performance: 141.602 0.169 +87: Performance: 44.206 0.543 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210209,10 +210500,17 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 25 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 199.2 +87: Time: 1.228 0.614 200.0 87: (ns/day) (hour/ns) -87: Performance: 86.329 0.278 +87: Performance: 2.392 10.034 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210271,9 +210569,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.031 0.015 199.3 +87: Time: 0.048 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 95.228 0.252 +87: Performance: 61.024 0.393 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210332,12 +210630,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.031 0.016 199.0 +87: Time: 0.064 0.032 199.7 87: (ns/day) (hour/ns) -87: Performance: 94.438 0.254 +87: Performance: 46.029 0.521 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1157 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3653 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -210394,9 +210692,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.031 0.016 198.9 +87: Time: 0.063 0.032 199.7 87: (ns/day) (hour/ns) -87: Performance: 94.135 0.255 +87: Performance: 46.275 0.519 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210452,9 +210750,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 198.4 +87: Time: 0.064 0.032 199.7 87: (ns/day) (hour/ns) -87: Performance: 127.250 0.189 +87: Performance: 45.854 0.523 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210511,10 +210809,17 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 0 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 28 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 199.2 +87: Time: 1.149 0.574 200.0 87: (ns/day) (hour/ns) -87: Performance: 115.222 0.208 +87: Performance: 2.557 9.386 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210573,9 +210878,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 199.2 +87: Time: 0.063 0.032 199.6 87: (ns/day) (hour/ns) -87: Performance: 90.937 0.264 +87: Performance: 46.572 0.515 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210634,9 +210939,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 199.2 +87: Time: 0.054 0.027 199.6 87: (ns/day) (hour/ns) -87: Performance: 98.306 0.244 +87: Performance: 54.323 0.442 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210695,12 +211000,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.1 +87: Time: 0.040 0.020 199.5 87: (ns/day) (hour/ns) -87: Performance: 103.636 0.232 +87: Performance: 73.760 0.325 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1284 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (4838 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -210763,15 +211068,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.4%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.054 0.027 199.2 +87: Time: 0.620 0.310 200.0 87: (ns/day) (hour/ns) -87: Performance: 54.365 0.441 +87: Performance: 4.735 5.069 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210833,15 +211138,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 198.4 +87: Time: 0.030 0.015 198.9 87: (ns/day) (hour/ns) -87: Performance: 105.102 0.228 +87: Performance: 97.665 0.246 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210912,16 +211217,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 10.8%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 198.4 +87: Time: 0.045 0.023 199.2 87: (ns/day) (hour/ns) -87: Performance: 100.978 0.238 +87: Performance: 64.810 0.370 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210994,15 +211299,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 4.2%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.037 0.018 198.8 +87: Time: 0.050 0.025 199.3 87: (ns/day) (hour/ns) -87: Performance: 79.493 0.302 +87: Performance: 58.971 0.407 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211075,15 +211380,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. +87: Average load imbalance: 2.3%. 87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.083 0.042 199.5 +87: Time: 0.057 0.029 199.4 87: (ns/day) (hour/ns) -87: Performance: 35.207 0.682 +87: Performance: 51.270 0.468 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211156,18 +211461,21 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 7.7%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.2%. +87: Average load imbalance: 5.3%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. 87: 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.070 0.035 199.3 +87: Time: 0.092 0.046 199.3 87: (ns/day) (hour/ns) -87: Performance: 41.903 0.573 +87: Performance: 31.687 0.757 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1359 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2527 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -211230,15 +211538,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.8%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 61%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: +87: NOTE: 38 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.077 0.038 199.5 +87: Time: 2.451 1.226 200.0 87: (ns/day) (hour/ns) -87: Performance: 38.154 0.629 +87: Performance: 1.198 20.027 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211300,15 +211611,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.1%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.063 0.032 198.9 +87: Time: 0.174 0.087 199.8 87: (ns/day) (hour/ns) -87: Performance: 46.499 0.516 +87: Performance: 16.904 1.420 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211372,15 +211683,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.121 0.060 199.5 +87: Time: 0.103 0.052 199.6 87: (ns/day) (hour/ns) -87: Performance: 24.298 0.988 +87: Performance: 28.372 0.846 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211445,15 +211756,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.198 0.099 199.7 +87: Time: 0.149 0.075 199.7 87: (ns/day) (hour/ns) -87: Performance: 14.807 1.621 +87: Performance: 19.655 1.221 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211518,15 +211829,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.1%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.072 0.036 199.3 +87: Time: 0.219 0.110 199.8 87: (ns/day) (hour/ns) -87: Performance: 40.413 0.594 +87: Performance: 13.392 1.792 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211591,18 +211902,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 6.1%. +87: The balanceable part of the MD step is 29%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: +87: NOTE: 16 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.084 0.042 199.3 +87: Time: 0.802 0.401 200.0 87: (ns/day) (hour/ns) -87: Performance: 34.836 0.689 +87: Performance: 3.663 6.551 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1512 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (5415 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -211659,9 +211973,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.045 0.023 198.8 +87: Time: 0.039 0.020 199.0 87: (ns/day) (hour/ns) -87: Performance: 64.849 0.370 +87: Performance: 74.093 0.324 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211717,9 +212031,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.036 0.018 198.8 +87: Time: 0.047 0.024 198.6 87: (ns/day) (hour/ns) -87: Performance: 82.094 0.292 +87: Performance: 61.485 0.390 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211784,10 +212098,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 36 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 198.5 +87: Time: 0.314 0.183 171.8 87: (ns/day) (hour/ns) -87: Performance: 107.156 0.224 +87: Performance: 8.036 2.987 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211854,9 +212171,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.038 0.019 198.9 +87: Time: 0.056 0.028 199.3 87: (ns/day) (hour/ns) -87: Performance: 76.496 0.314 +87: Performance: 51.892 0.462 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211923,9 +212240,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.036 0.018 198.4 +87: Time: 0.072 0.036 199.4 87: (ns/day) (hour/ns) -87: Performance: 80.691 0.297 +87: Performance: 40.451 0.593 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211992,12 +212309,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.036 0.018 198.9 +87: Time: 0.828 0.510 162.3 87: (ns/day) (hour/ns) -87: Performance: 81.508 0.294 +87: Performance: 2.880 8.333 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1231 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3524 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -212054,9 +212371,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.018 199.0 +87: Time: 0.156 0.078 199.6 87: (ns/day) (hour/ns) -87: Performance: 83.693 0.287 +87: Performance: 18.768 1.279 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -212112,9 +212429,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 198.8 +87: Time: 0.063 0.032 199.1 87: (ns/day) (hour/ns) -87: Performance: 84.691 0.283 +87: Performance: 46.074 0.521 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -212172,9 +212489,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.037 0.019 198.9 +87: Time: 0.039 0.020 198.8 87: (ns/day) (hour/ns) -87: Performance: 78.159 0.307 +87: Performance: 74.548 0.322 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -212233,9 +212550,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.038 0.019 198.9 +87: Time: 0.055 0.028 199.1 87: (ns/day) (hour/ns) -87: Performance: 75.978 0.316 +87: Performance: 52.705 0.455 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212294,9 +212611,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.042 0.021 198.9 +87: Time: 0.047 0.024 199.0 87: (ns/day) (hour/ns) -87: Performance: 69.899 0.343 +87: Performance: 62.051 0.387 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212355,18 +212672,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.036 0.018 198.0 +87: Time: 0.037 0.019 198.9 87: (ns/day) (hour/ns) -87: Performance: 80.320 0.299 +87: Performance: 78.652 0.305 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1171 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (18956 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2862 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (50703 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (18995 ms total) +87: [==========] 13 tests from 1 test suite ran. (50785 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 19.02 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 50.83 sec test 88 Start 88: MdrunFEPTests @@ -212434,9 +212751,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.046 0.023 199.6 +88: Time: 0.049 0.025 199.6 88: (ns/day) (hour/ns) -88: Performance: 63.498 0.378 +88: Performance: 59.658 0.402 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -212457,10 +212774,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.042 0.021 199.4 +88: Time: 0.084 0.042 199.6 88: (ns/day) (hour/ns) -88: Performance: 37.290 0.644 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (78 ms) +88: Performance: 18.491 1.298 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (121 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -212519,11 +212836,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.039 0.020 199.4 +88: Time: 0.065 0.033 199.8 88: (ns/day) (hour/ns) -88: Performance: 8.784 2.732 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (35 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (114 ms total) +88: Performance: 5.273 4.551 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (54 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (176 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d @@ -212571,7 +212888,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -672272513 +88: Setting the LD random seed to -1078005770 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212612,13 +212929,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.108 0.054 199.8 +88: Time: 0.306 0.153 199.9 88: (ns/day) (hour/ns) -88: Performance: 33.668 0.713 +88: Performance: 11.856 2.024 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 88: -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (310 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (679 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -212664,7 +212981,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -211846161 +88: Setting the LD random seed to -33874961 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212705,12 +213022,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.106 0.053 199.8 +88: Time: 0.345 0.172 199.9 88: (ns/day) (hour/ns) -88: Performance: 34.272 0.700 +88: Performance: 10.521 2.281 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (163 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (387 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -212764,7 +213081,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -18819 +88: Setting the LD random seed to 1805512702 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212805,12 +213122,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.078 0.039 199.7 +88: Time: 0.192 0.096 199.8 88: (ns/day) (hour/ns) -88: Performance: 46.506 0.516 +88: Performance: 18.884 1.271 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (149 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (279 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -212849,7 +213166,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -405831681 +88: Setting the LD random seed to -167816364 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -212935,13 +213252,17 @@ 88: 88: Writing final coordinates. 88: +88: NOTE: 36 % of the run time was spent in domain decomposition, +88: 14 % of the run time was spent in pair search, +88: you might want to increase nstlist (this has no effect on accuracy) +88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.093 0.046 199.8 +88: Time: 0.800 0.400 200.0 88: (ns/day) (hour/ns) -88: Performance: 39.182 0.613 +88: Performance: 4.535 5.293 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (245 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (935 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -212980,7 +213301,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to 805288925 +88: Setting the LD random seed to -27544577 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -213071,12 +213392,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.089 0.045 199.8 +88: Time: 0.111 0.056 199.8 88: (ns/day) (hour/ns) -88: Performance: 40.610 0.591 +88: Performance: 32.614 0.736 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (65 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (99 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -213127,7 +213448,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to 1030732796 +88: Setting the LD random seed to -356555915 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -213168,11 +213489,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.355 0.178 199.9 +88: Time: 0.772 0.386 200.0 88: (ns/day) (hour/ns) -88: Performance: 49.097 0.489 +88: Performance: 22.619 1.061 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (290 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (588 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -213273,7 +213594,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1616167187 +88: Setting the LD random seed to 1832891839 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213312,12 +213633,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.168 0.084 199.9 +88: Time: 0.200 0.100 199.9 88: (ns/day) (hour/ns) -88: Performance: 21.609 1.111 +88: Performance: 18.157 1.322 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (193 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (266 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -213424,7 +213745,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1210201105 +88: Setting the LD random seed to -1350598657 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213463,12 +213784,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.170 0.085 199.9 +88: Time: 0.287 0.144 199.9 88: (ns/day) (hour/ns) -88: Performance: 21.281 1.128 +88: Performance: 12.642 1.898 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (200 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (344 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -213509,7 +213830,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -555091202 +88: Setting the LD random seed to -814121219 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213548,12 +213869,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.068 0.034 199.7 +88: Time: 0.180 0.090 199.8 88: (ns/day) (hour/ns) -88: Performance: 53.113 0.452 +88: Performance: 20.103 1.194 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (142 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (279 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -213592,12 +213913,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.022 0.011 198.9 +88: Time: 0.055 0.027 199.6 88: (ns/day) (hour/ns) -88: Performance: 164.128 0.146 +88: Performance: 66.041 0.363 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: Setting the LD random seed to 2145337075 +88: Setting the LD random seed to -201852929 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213632,7 +213953,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.86 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (119 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (211 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -213681,7 +214002,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1917853698 +88: Setting the LD random seed to -60891286 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213720,12 +214041,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.249 0.125 199.9 +88: Time: 0.171 0.086 199.9 88: (ns/day) (hour/ns) -88: Performance: 14.547 1.650 +88: Performance: 21.173 1.134 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (234 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (272 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -213774,7 +214095,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -138576945 +88: Setting the LD random seed to -1114193 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213813,18 +214134,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.068 0.034 199.8 +88: Time: 0.206 0.103 199.9 88: (ns/day) (hour/ns) -88: Performance: 53.195 0.451 +88: Performance: 17.628 1.361 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (141 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (2260 ms total) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (266 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (4615 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (2418 ms total) +88: [==========] 14 tests from 2 test suites ran. (4996 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 2.43 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 5.03 sec test 89 Start 89: MdrunPullTests @@ -213884,11 +214205,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.082 0.041 199.8 +89: Time: 0.138 0.069 199.8 89: (ns/day) (hour/ns) -89: Performance: 44.192 0.543 +89: Performance: 26.228 0.915 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (221 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (377 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213939,11 +214260,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.077 0.039 199.8 +89: Time: 0.119 0.060 199.8 89: (ns/day) (hour/ns) -89: Performance: 46.809 0.513 +89: Performance: 30.355 0.791 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (202 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (518 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213997,11 +214318,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.086 0.043 199.8 +89: Time: 0.095 0.048 199.8 89: (ns/day) (hour/ns) -89: Performance: 42.369 0.566 +89: Performance: 38.134 0.629 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (218 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (519 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -214054,17 +214375,17 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.072 0.036 199.8 +89: Time: 0.135 0.068 199.7 89: (ns/day) (hour/ns) -89: Performance: 50.668 0.474 +89: Performance: 26.767 0.897 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (205 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (848 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (540 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (1956 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (869 ms total) +89: [==========] 4 tests from 1 test suite ran. (2054 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 0.89 sec +89/92 Test #89: MdrunPullTests ............................ Passed 2.08 sec test 90 Start 90: MdrunRotationTests @@ -214108,7 +214429,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -391465569 +90: Setting the LD random seed to -1145602108 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214127,13 +214448,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.042 0.021 199.7 +90: Time: 0.096 0.048 199.8 90: (ns/day) (hour/ns) -90: Performance: 215.729 0.111 +90: Performance: 93.152 0.258 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (27 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (84 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214167,7 +214488,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -3410593 +90: Setting the LD random seed to 1062206963 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214186,13 +214507,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.037 0.019 199.7 +90: Time: 0.072 0.036 199.7 90: (ns/day) (hour/ns) -90: Performance: 242.556 0.099 +90: Performance: 124.930 0.192 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (23 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (44 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214226,7 +214547,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1192476079 +90: Setting the LD random seed to 1206370285 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214245,13 +214566,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.036 0.018 199.6 +90: Time: 0.303 0.152 199.9 90: (ns/day) (hour/ns) -90: Performance: 251.820 0.095 +90: Performance: 29.655 0.809 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (23 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (171 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214285,7 +214606,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -427303557 +90: Setting the LD random seed to 1358264319 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214304,13 +214625,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.036 0.018 199.7 +90: Time: 0.112 0.056 199.8 90: (ns/day) (hour/ns) -90: Performance: 248.525 0.097 +90: Performance: 80.143 0.299 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (23 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (91 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214344,7 +214665,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -36751373 +90: Setting the LD random seed to -134219009 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214363,13 +214684,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.064 0.032 199.8 +90: Time: 0.137 0.068 199.8 90: (ns/day) (hour/ns) -90: Performance: 140.768 0.170 +90: Performance: 65.736 0.365 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (37 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (72 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214403,7 +214724,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -152349705 +90: Setting the LD random seed to -43074563 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214421,14 +214742,17 @@ 90: 90: Writing final coordinates. 90: +90: NOTE: 19 % of the run time was spent in pair search, +90: you might want to increase nstlist (this has no effect on accuracy) +90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.077 0.038 199.8 +90: Time: 1.744 0.872 200.0 90: (ns/day) (hour/ns) -90: Performance: 116.858 0.205 +90: Performance: 5.152 4.658 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (43 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (983 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214462,7 +214786,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -604520997 +90: Setting the LD random seed to -11540481 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214481,13 +214805,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.054 0.027 199.7 +90: Time: 0.064 0.032 199.6 90: (ns/day) (hour/ns) -90: Performance: 165.451 0.145 +90: Performance: 139.883 0.172 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (32 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (52 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214521,7 +214845,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -578852386 +90: Setting the LD random seed to -1075876625 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214540,13 +214864,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.120 0.060 199.9 +90: Time: 0.068 0.034 199.7 90: (ns/day) (hour/ns) -90: Performance: 75.105 0.320 +90: Performance: 131.554 0.182 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (66 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (39 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214580,7 +214904,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -38600932 +90: Setting the LD random seed to -1208303929 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214599,13 +214923,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.037 0.019 199.6 +90: Time: 0.104 0.052 199.7 90: (ns/day) (hour/ns) -90: Performance: 242.098 0.099 +90: Performance: 86.422 0.278 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (25 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (56 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214639,7 +214963,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -33554691 +90: Setting the LD random seed to 1794899199 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214658,13 +214982,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.038 0.019 199.6 +90: Time: 0.080 0.040 199.7 90: (ns/day) (hour/ns) -90: Performance: 235.561 0.102 +90: Performance: 112.626 0.213 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (25 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (67 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214698,7 +215022,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -135565667 +90: Setting the LD random seed to 2101075823 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214717,13 +215041,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.042 0.021 199.6 +90: Time: 0.064 0.032 199.6 90: (ns/day) (hour/ns) -90: Performance: 215.717 0.111 +90: Performance: 140.190 0.171 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (27 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (68 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214757,7 +215081,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 2092924910 +90: Setting the LD random seed to -1076119175 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214776,19 +215100,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.043 0.021 199.6 +90: Time: 0.061 0.031 199.6 90: (ns/day) (hour/ns) -90: Performance: 210.000 0.114 +90: Performance: 147.286 0.163 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (28 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (386 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (36 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (1769 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (410 ms total) +90: [==========] 12 tests from 1 test suite ran. (1869 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.43 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 1.90 sec test 91 Start 91: MdrunSimulatorComparison @@ -214851,9 +215175,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.071 0.036 199.9 +91: Time: 0.080 0.040 199.8 91: (ns/day) (hour/ns) -91: Performance: 41.279 0.581 +91: Performance: 36.808 0.652 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -214871,15 +215195,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.052 0.026 199.5 +91: Time: 0.061 0.031 199.7 91: (ns/day) (hour/ns) -91: Performance: 55.858 0.430 +91: Performance: 47.970 0.500 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 91: 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (69 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (88 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -214939,9 +215263,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.042 0.021 199.8 +91: Time: 0.074 0.037 199.7 91: (ns/day) (hour/ns) -91: Performance: 70.066 0.343 +91: Performance: 39.816 0.603 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -214959,14 +215283,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.015 199.2 +91: Time: 0.053 0.027 199.6 91: (ns/day) (hour/ns) -91: Performance: 101.182 0.237 +91: Performance: 55.338 0.434 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (44 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (75 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -215020,9 +215344,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.037 0.018 199.7 +91: Time: 0.040 0.020 199.3 91: (ns/day) (hour/ns) -91: Performance: 79.750 0.301 +91: Performance: 73.191 0.328 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215041,14 +215365,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.028 0.014 199.4 +91: Time: 0.061 0.030 199.7 91: (ns/day) (hour/ns) -91: Performance: 103.381 0.232 +91: Performance: 48.270 0.497 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (40 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (77 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -215104,9 +215428,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.035 0.018 199.6 +91: Time: 0.087 0.044 199.7 91: (ns/day) (hour/ns) -91: Performance: 83.846 0.286 +91: Performance: 33.568 0.715 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215125,14 +215449,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.030 0.015 199.3 +91: Time: 0.053 0.027 199.7 91: (ns/day) (hour/ns) -91: Performance: 98.250 0.244 +91: Performance: 55.286 0.434 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (40 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (82 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -215180,9 +215504,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.048 0.024 199.8 +91: Time: 0.034 0.017 199.5 91: (ns/day) (hour/ns) -91: Performance: 60.939 0.394 +91: Performance: 86.850 0.276 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215201,14 +215525,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.028 0.014 199.5 +91: Time: 0.044 0.022 199.6 91: (ns/day) (hour/ns) -91: Performance: 103.501 0.232 +91: Performance: 66.901 0.359 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (46 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (58 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -215268,9 +215592,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.037 0.018 199.6 +91: Time: 0.041 0.020 199.6 91: (ns/day) (hour/ns) -91: Performance: 79.679 0.301 +91: Performance: 71.974 0.333 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215289,14 +215613,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.014 199.4 +91: Time: 0.051 0.025 199.7 91: (ns/day) (hour/ns) -91: Performance: 102.332 0.235 +91: Performance: 57.973 0.414 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (40 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (57 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -215358,9 +215682,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.037 0.019 199.7 +91: Time: 0.066 0.033 199.8 91: (ns/day) (hour/ns) -91: Performance: 78.376 0.306 +91: Performance: 44.380 0.541 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215379,14 +215703,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.028 0.014 199.5 +91: Time: 0.053 0.026 199.7 91: (ns/day) (hour/ns) -91: Performance: 103.407 0.232 +91: Performance: 55.469 0.433 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (41 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (71 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -215442,9 +215766,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.039 0.020 199.4 +91: Time: 0.088 0.044 199.8 91: (ns/day) (hour/ns) -91: Performance: 74.470 0.322 +91: Performance: 33.267 0.721 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215463,14 +215787,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.014 199.4 +91: Time: 0.038 0.019 199.6 91: (ns/day) (hour/ns) -91: Performance: 101.862 0.236 +91: Performance: 77.834 0.308 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (43 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (86 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -215524,9 +215848,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.035 0.018 199.6 +91: Time: 0.040 0.020 199.3 91: (ns/day) (hour/ns) -91: Performance: 82.970 0.289 +91: Performance: 73.123 0.328 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215545,14 +215869,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.032 0.016 199.4 +91: Time: 0.061 0.031 199.6 91: (ns/day) (hour/ns) -91: Performance: 91.745 0.262 +91: Performance: 48.046 0.500 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (42 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (87 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -215600,9 +215924,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.043 0.022 199.7 +91: Time: 0.080 0.040 199.8 91: (ns/day) (hour/ns) -91: Performance: 67.966 0.353 +91: Performance: 36.562 0.656 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215621,14 +215945,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.031 0.015 199.5 +91: Time: 0.038 0.019 199.5 91: (ns/day) (hour/ns) -91: Performance: 94.799 0.253 +91: Performance: 77.793 0.309 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (45 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (90 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -215678,9 +216002,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.037 0.019 199.6 +91: Time: 0.048 0.024 199.6 91: (ns/day) (hour/ns) -91: Performance: 78.548 0.306 +91: Performance: 60.761 0.395 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215699,14 +216023,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.028 0.014 199.4 +91: Time: 0.116 0.058 199.8 91: (ns/day) (hour/ns) -91: Performance: 103.637 0.232 +91: Performance: 25.198 0.952 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (43 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (101 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -215758,9 +216082,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.036 0.018 199.5 +91: Time: 0.048 0.024 199.5 91: (ns/day) (hour/ns) -91: Performance: 80.494 0.298 +91: Performance: 61.115 0.393 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215779,14 +216103,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.015 198.6 +91: Time: 0.053 0.027 199.6 91: (ns/day) (hour/ns) -91: Performance: 99.596 0.241 +91: Performance: 54.852 0.438 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (41 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (63 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -215842,9 +216166,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.039 0.020 199.7 +91: Time: 0.046 0.023 199.7 91: (ns/day) (hour/ns) -91: Performance: 74.365 0.323 +91: Performance: 63.217 0.380 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215863,14 +216187,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.026 0.013 199.2 +91: Time: 0.069 0.035 199.7 91: (ns/day) (hour/ns) -91: Performance: 110.738 0.217 +91: Performance: 42.294 0.567 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (41 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (63 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -215932,9 +216256,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.033 0.016 199.7 +91: Time: 0.252 0.126 199.9 91: (ns/day) (hour/ns) -91: Performance: 89.279 0.269 +91: Performance: 11.653 2.060 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215953,14 +216277,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.032 0.016 199.5 +91: Time: 0.137 0.068 199.8 91: (ns/day) (hour/ns) -91: Performance: 90.957 0.264 +91: Performance: 21.468 1.118 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (45 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (214 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -216014,9 +216338,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.054 0.027 199.8 +91: Time: 0.176 0.088 199.9 91: (ns/day) (hour/ns) -91: Performance: 54.390 0.441 +91: Performance: 16.675 1.439 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216035,14 +216359,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.015 199.5 +91: Time: 0.061 0.031 199.7 91: (ns/day) (hour/ns) -91: Performance: 100.648 0.238 +91: Performance: 47.974 0.500 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (49 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (173 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -216102,9 +216426,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.040 0.020 199.8 +91: Time: 0.087 0.044 199.8 91: (ns/day) (hour/ns) -91: Performance: 72.803 0.330 +91: Performance: 33.631 0.714 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216123,14 +216447,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.036 0.018 199.7 +91: Time: 0.069 0.035 199.7 91: (ns/day) (hour/ns) -91: Performance: 80.768 0.297 +91: Performance: 42.469 0.565 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (49 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (83 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -216194,9 +216518,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.051 0.026 199.8 +91: Time: 0.043 0.022 199.6 91: (ns/day) (hour/ns) -91: Performance: 57.173 0.420 +91: Performance: 67.877 0.354 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216215,9 +216539,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.034 0.017 199.6 +91: Time: 0.044 0.022 199.6 91: (ns/day) (hour/ns) -91: Performance: 85.773 0.280 +91: Performance: 66.781 0.359 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -216278,9 +216602,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.052 0.026 199.8 +91: Time: 0.092 0.046 199.8 91: (ns/day) (hour/ns) -91: Performance: 56.879 0.422 +91: Performance: 31.841 0.754 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216299,14 +216623,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.039 0.020 199.7 +91: Time: 0.053 0.026 199.7 91: (ns/day) (hour/ns) -91: Performance: 74.499 0.322 +91: Performance: 55.455 0.433 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (52 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (84 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -216371,9 +216695,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.062 0.031 199.8 +91: Time: 0.048 0.024 199.7 91: (ns/day) (hour/ns) -91: Performance: 47.199 0.508 +91: Performance: 61.739 0.389 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -216391,14 +216715,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.012 199.5 +91: Time: 0.061 0.031 199.7 91: (ns/day) (hour/ns) -91: Performance: 125.325 0.192 +91: Performance: 47.980 0.500 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (224 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (531 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -216467,9 +216791,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.046 0.023 199.7 +91: Time: 0.084 0.042 199.8 91: (ns/day) (hour/ns) -91: Performance: 64.157 0.374 +91: Performance: 35.132 0.683 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -216487,14 +216811,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.026 0.013 199.4 +91: Time: 0.034 0.017 199.4 91: (ns/day) (hour/ns) -91: Performance: 112.974 0.212 +91: Performance: 87.042 0.276 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (197 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (459 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -216557,9 +216881,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.045 0.023 199.7 +91: Time: 0.128 0.064 199.9 91: (ns/day) (hour/ns) -91: Performance: 64.857 0.370 +91: Performance: 22.913 1.047 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216578,14 +216902,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.012 199.3 +91: Time: 0.060 0.030 199.7 91: (ns/day) (hour/ns) -91: Performance: 125.017 0.192 +91: Performance: 48.670 0.493 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (244 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (343 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -216650,9 +216974,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.047 0.023 199.7 +91: Time: 0.088 0.044 199.8 91: (ns/day) (hour/ns) -91: Performance: 63.061 0.381 +91: Performance: 33.407 0.718 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216671,14 +216995,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.3 +91: Time: 0.045 0.022 199.5 91: (ns/day) (hour/ns) -91: Performance: 122.587 0.196 +91: Performance: 65.827 0.365 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (242 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (479 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -216735,9 +217059,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.048 0.024 199.7 +91: Time: 0.104 0.052 199.8 91: (ns/day) (hour/ns) -91: Performance: 61.671 0.389 +91: Performance: 28.154 0.852 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216756,14 +217080,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.025 0.012 199.3 +91: Time: 0.060 0.030 199.6 91: (ns/day) (hour/ns) -91: Performance: 119.144 0.201 +91: Performance: 49.170 0.488 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (252 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (328 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -216832,9 +217156,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.044 0.022 199.7 +91: Time: 0.074 0.037 199.8 91: (ns/day) (hour/ns) -91: Performance: 67.007 0.358 +91: Performance: 39.532 0.607 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216853,14 +217177,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.012 199.3 +91: Time: 0.123 0.061 199.8 91: (ns/day) (hour/ns) -91: Performance: 124.977 0.192 +91: Performance: 23.945 1.002 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (237 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (421 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -216931,9 +217255,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.048 0.024 199.7 +91: Time: 0.088 0.044 199.8 91: (ns/day) (hour/ns) -91: Performance: 60.527 0.397 +91: Performance: 33.400 0.719 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216952,14 +217276,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.012 199.2 +91: Time: 0.076 0.038 199.7 91: (ns/day) (hour/ns) -91: Performance: 124.845 0.192 +91: Performance: 38.425 0.625 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (249 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (337 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -217024,9 +217348,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.050 0.025 199.6 +91: Time: 0.067 0.034 199.7 91: (ns/day) (hour/ns) -91: Performance: 59.107 0.406 +91: Performance: 43.722 0.549 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217045,14 +217369,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.025 0.012 199.2 +91: Time: 0.042 0.021 199.5 91: (ns/day) (hour/ns) -91: Performance: 119.075 0.202 +91: Performance: 70.407 0.341 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (249 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (466 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -217113,9 +217437,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.051 0.026 199.7 +91: Time: 0.048 0.024 199.5 91: (ns/day) (hour/ns) -91: Performance: 57.042 0.421 +91: Performance: 61.303 0.391 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217134,14 +217458,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.027 0.013 199.4 +91: Time: 0.069 0.035 199.6 91: (ns/day) (hour/ns) -91: Performance: 108.816 0.221 +91: Performance: 42.511 0.565 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (260 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (296 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -217200,9 +217524,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.049 0.024 199.7 +91: Time: 0.072 0.036 199.7 91: (ns/day) (hour/ns) -91: Performance: 60.208 0.399 +91: Performance: 40.816 0.588 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217221,14 +217545,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.3 +91: Time: 0.053 0.026 199.6 91: (ns/day) (hour/ns) -91: Performance: 121.460 0.198 +91: Performance: 55.757 0.430 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (251 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (352 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -217295,9 +217619,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.044 0.022 199.7 +91: Time: 0.064 0.032 199.7 91: (ns/day) (hour/ns) -91: Performance: 65.987 0.364 +91: Performance: 45.940 0.522 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217316,14 +217640,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 199.3 +91: Time: 0.041 0.021 199.6 91: (ns/day) (hour/ns) -91: Performance: 121.427 0.198 +91: Performance: 71.557 0.335 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (237 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (291 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -217394,9 +217718,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.361 0.681 200.0 +91: Time: 0.048 0.024 199.5 91: (ns/day) (hour/ns) -91: Performance: 2.158 11.121 +91: Performance: 60.694 0.395 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217415,14 +217739,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.234 0.617 200.0 +91: Time: 0.035 0.018 199.1 91: (ns/day) (hour/ns) -91: Performance: 2.381 10.081 +91: Performance: 83.646 0.287 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (1603 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (301 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -217485,9 +217809,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.368 0.684 200.0 +91: Time: 0.269 0.134 199.9 91: (ns/day) (hour/ns) -91: Performance: 2.148 11.174 +91: Performance: 10.923 2.197 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217506,14 +217830,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.559 0.780 200.0 +91: Time: 0.048 0.024 199.6 91: (ns/day) (hour/ns) -91: Performance: 1.884 12.741 +91: Performance: 61.624 0.389 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (1744 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (410 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -217526,7 +217850,7 @@ 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (6828 ms total) +91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (6636 ms total) 91: 91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -217580,9 +217904,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.003 0.501 200.0 +91: Time: 0.032 0.016 199.2 91: (ns/day) (hour/ns) -91: Performance: 2.930 8.192 +91: Performance: 90.855 0.264 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217600,14 +217924,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.744 0.872 200.0 +91: Time: 0.054 0.027 199.8 91: (ns/day) (hour/ns) -91: Performance: 1.684 14.248 +91: Performance: 54.456 0.441 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (1389 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (61 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -217659,9 +217983,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.942 0.471 200.0 +91: Time: 0.055 0.027 199.7 91: (ns/day) (hour/ns) -91: Performance: 3.117 7.701 +91: Performance: 53.685 0.447 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217679,14 +218003,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.802 0.901 200.0 +91: Time: 0.046 0.023 199.5 91: (ns/day) (hour/ns) -91: Performance: 1.630 14.723 +91: Performance: 63.776 0.376 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (1402 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (62 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -217746,9 +218070,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.207 0.104 199.9 +91: Time: 0.043 0.022 199.6 91: (ns/day) (hour/ns) -91: Performance: 14.188 1.692 +91: Performance: 68.069 0.353 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217765,15 +218089,18 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 71 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.047 0.024 199.7 +91: Time: 0.203 0.102 199.9 91: (ns/day) (hour/ns) -91: Performance: 61.811 0.388 +91: Performance: 14.469 1.659 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (141 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (135 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -217822,10 +218149,13 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 26 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.047 0.023 199.7 +91: Time: 0.864 0.432 200.0 91: (ns/day) (hour/ns) -91: Performance: 62.985 0.381 +91: Performance: 3.399 7.060 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -217844,14 +218174,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.073 0.037 199.8 +91: Time: 0.062 0.031 199.7 91: (ns/day) (hour/ns) -91: Performance: 40.173 0.597 +91: Performance: 47.406 0.506 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (75 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (575 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -217899,9 +218229,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.168 0.084 199.8 +91: Time: 0.056 0.028 199.6 91: (ns/day) (hour/ns) -91: Performance: 17.423 1.378 +91: Performance: 52.642 0.456 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -217920,14 +218250,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.078 0.039 199.8 +91: Time: 0.034 0.017 199.4 91: (ns/day) (hour/ns) -91: Performance: 37.528 0.640 +91: Performance: 87.376 0.275 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (138 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (59 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -217983,9 +218313,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.059 0.030 199.7 +91: Time: 0.048 0.024 199.6 91: (ns/day) (hour/ns) -91: Performance: 49.383 0.486 +91: Performance: 61.095 0.393 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218004,14 +218334,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.054 0.027 199.7 +91: Time: 0.032 0.016 199.5 91: (ns/day) (hour/ns) -91: Performance: 53.964 0.445 +91: Performance: 92.510 0.259 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (73 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (79 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -218059,9 +218389,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.104 0.052 199.9 +91: Time: 0.056 0.028 199.7 91: (ns/day) (hour/ns) -91: Performance: 28.260 0.849 +91: Performance: 52.710 0.455 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218080,14 +218410,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.089 0.044 199.9 +91: Time: 0.062 0.031 199.7 91: (ns/day) (hour/ns) -91: Performance: 33.144 0.724 +91: Performance: 47.371 0.507 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (112 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (71 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -218143,9 +218473,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.049 0.024 199.7 +91: Time: 0.048 0.024 199.3 91: (ns/day) (hour/ns) -91: Performance: 60.093 0.399 +91: Performance: 61.449 0.391 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218164,14 +218494,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.095 0.048 199.9 +91: Time: 0.033 0.016 199.5 91: (ns/day) (hour/ns) -91: Performance: 30.846 0.778 +91: Performance: 89.874 0.267 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (90 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (55 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -218227,9 +218557,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.051 0.025 199.6 +91: Time: 0.048 0.024 199.4 91: (ns/day) (hour/ns) -91: Performance: 57.847 0.415 +91: Performance: 61.551 0.390 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218248,14 +218578,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.125 0.063 199.9 +91: Time: 0.061 0.031 199.7 91: (ns/day) (hour/ns) -91: Performance: 23.441 1.024 +91: Performance: 47.743 0.503 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (102 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (71 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -218317,9 +218647,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.051 0.026 199.7 +91: Time: 0.049 0.025 199.6 91: (ns/day) (hour/ns) -91: Performance: 57.454 0.418 +91: Performance: 59.826 0.401 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218338,14 +218668,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.086 0.043 199.9 +91: Time: 0.071 0.035 199.8 91: (ns/day) (hour/ns) -91: Performance: 34.258 0.701 +91: Performance: 41.433 0.579 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (88 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (71 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -218401,9 +218731,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.047 0.024 199.7 +91: Time: 0.034 0.017 199.2 91: (ns/day) (hour/ns) -91: Performance: 62.108 0.386 +91: Performance: 86.185 0.278 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218422,14 +218752,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.112 0.056 199.9 +91: Time: 0.054 0.027 199.7 91: (ns/day) (hour/ns) -91: Performance: 26.129 0.919 +91: Performance: 54.592 0.440 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (98 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (50 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -218482,9 +218812,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.060 0.030 199.5 +91: Time: 0.056 0.028 199.7 91: (ns/day) (hour/ns) -91: Performance: 48.519 0.495 +91: Performance: 52.216 0.460 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218503,14 +218833,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.079 0.040 199.7 +91: Time: 0.035 0.018 199.6 91: (ns/day) (hour/ns) -91: Performance: 37.090 0.647 +91: Performance: 83.044 0.289 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (87 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (81 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -218563,9 +218893,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.285 0.142 199.9 +91: Time: 0.050 0.025 199.4 91: (ns/day) (hour/ns) -91: Performance: 10.309 2.328 +91: Performance: 58.343 0.411 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218584,14 +218914,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.589 0.294 200.0 +91: Time: 0.046 0.023 199.6 91: (ns/day) (hour/ns) -91: Performance: 4.990 4.809 +91: Performance: 64.307 0.373 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (445 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (60 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -218652,9 +218982,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.080 0.040 199.7 +91: Time: 0.032 0.016 199.5 91: (ns/day) (hour/ns) -91: Performance: 36.463 0.658 +91: Performance: 91.488 0.262 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218673,14 +219003,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.038 0.019 199.1 +91: Time: 0.454 0.227 200.0 91: (ns/day) (hour/ns) -91: Performance: 76.525 0.314 +91: Performance: 6.467 3.711 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (68 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (263 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -218733,9 +219063,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.032 0.016 199.4 +91: Time: 0.050 0.025 199.6 91: (ns/day) (hour/ns) -91: Performance: 91.374 0.263 +91: Performance: 59.137 0.406 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218754,14 +219084,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.044 0.022 199.7 +91: Time: 0.054 0.027 199.7 91: (ns/day) (hour/ns) -91: Performance: 66.842 0.359 +91: Performance: 54.344 0.442 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (46 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (59 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -218822,9 +219152,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.403 0.202 199.9 +91: Time: 0.055 0.028 199.6 91: (ns/day) (hour/ns) -91: Performance: 7.282 3.296 +91: Performance: 52.850 0.454 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -218842,14 +219172,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.088 0.044 199.8 +91: Time: 0.070 0.035 199.8 91: (ns/day) (hour/ns) -91: Performance: 33.192 0.723 +91: Performance: 41.998 0.571 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (429 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (318 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -218910,9 +219240,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.233 0.617 200.0 +91: Time: 0.207 0.104 199.9 91: (ns/day) (hour/ns) -91: Performance: 2.382 10.075 +91: Performance: 14.176 1.693 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -218929,15 +219259,18 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 33 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 6.885 3.442 200.0 +91: Time: 0.240 0.121 198.2 91: (ns/day) (hour/ns) -91: Performance: 0.427 56.247 +91: Performance: 12.107 1.982 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (4439 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (606 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -219006,9 +219339,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.782 0.391 200.0 +91: Time: 0.119 0.060 199.8 91: (ns/day) (hour/ns) -91: Performance: 3.758 6.386 +91: Performance: 24.660 0.973 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -219025,15 +219358,18 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 15 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.370 0.185 200.0 +91: Time: 0.054 0.027 199.7 91: (ns/day) (hour/ns) -91: Performance: 7.937 3.024 +91: Performance: 54.287 0.442 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (798 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (339 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -219092,9 +219428,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.115 0.058 199.8 +91: Time: 0.063 0.032 199.7 91: (ns/day) (hour/ns) -91: Performance: 25.457 0.943 +91: Performance: 46.483 0.516 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219113,14 +219449,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.079 0.040 199.8 +91: Time: 0.062 0.031 199.7 91: (ns/day) (hour/ns) -91: Performance: 37.116 0.647 +91: Performance: 47.359 0.507 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (307 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (335 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -219177,9 +219513,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.038 0.019 199.5 +91: Time: 0.255 0.128 199.9 91: (ns/day) (hour/ns) -91: Performance: 76.811 0.312 +91: Performance: 11.506 2.086 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219197,15 +219533,18 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 43 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.073 0.036 199.7 +91: Time: 0.465 0.232 200.0 91: (ns/day) (hour/ns) -91: Performance: 40.452 0.593 +91: Performance: 6.322 3.796 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (288 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (813 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -219270,9 +219609,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.047 0.023 199.5 +91: Time: 0.059 0.030 199.5 91: (ns/day) (hour/ns) -91: Performance: 62.601 0.383 +91: Performance: 49.580 0.484 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219291,14 +219630,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.109 0.055 199.8 +91: Time: 0.045 0.023 199.4 91: (ns/day) (hour/ns) -91: Performance: 26.887 0.893 +91: Performance: 64.946 0.370 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (290 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (314 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -219354,10 +219693,13 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 35 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.144 0.072 199.9 +91: Time: 0.161 0.080 199.7 91: (ns/day) (hour/ns) -91: Performance: 20.402 1.176 +91: Performance: 18.277 1.313 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219376,14 +219718,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.079 0.039 199.9 +91: Time: 0.069 0.035 199.7 91: (ns/day) (hour/ns) -91: Performance: 37.363 0.642 +91: Performance: 42.430 0.566 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (319 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (654 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -219448,9 +219790,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.117 0.059 199.8 +91: Time: 0.079 0.040 199.7 91: (ns/day) (hour/ns) -91: Performance: 24.983 0.961 +91: Performance: 37.133 0.646 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219469,14 +219811,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.080 0.040 199.7 +91: Time: 0.046 0.023 199.4 91: (ns/day) (hour/ns) -91: Performance: 36.724 0.654 +91: Performance: 64.181 0.374 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (285 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (309 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -219541,9 +219883,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.069 0.035 199.7 +91: Time: 0.063 0.032 199.7 91: (ns/day) (hour/ns) -91: Performance: 42.500 0.565 +91: Performance: 46.243 0.519 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219562,14 +219904,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.075 0.038 199.7 +91: Time: 0.061 0.031 199.5 91: (ns/day) (hour/ns) -91: Performance: 38.940 0.616 +91: Performance: 47.660 0.504 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (256 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (407 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -219640,9 +219982,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.372 0.186 199.9 +91: Time: 0.039 0.020 199.5 91: (ns/day) (hour/ns) -91: Performance: 7.891 3.042 +91: Performance: 74.417 0.323 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219661,14 +220003,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.105 0.052 199.8 +91: Time: 0.230 0.115 199.9 91: (ns/day) (hour/ns) -91: Performance: 28.015 0.857 +91: Performance: 12.767 1.880 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (451 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (438 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -219733,9 +220075,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.096 0.048 199.8 +91: Time: 0.080 0.040 199.7 91: (ns/day) (hour/ns) -91: Performance: 30.594 0.784 +91: Performance: 36.494 0.658 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219754,14 +220096,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.408 0.204 199.9 +91: Time: 0.149 0.075 199.9 91: (ns/day) (hour/ns) -91: Performance: 7.192 3.337 +91: Performance: 19.672 1.220 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (466 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (457 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -219823,9 +220165,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.050 0.025 199.6 +91: Time: 0.107 0.054 199.7 91: (ns/day) (hour/ns) -91: Performance: 58.179 0.413 +91: Performance: 27.399 0.876 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219844,14 +220186,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.231 0.115 199.9 +91: Time: 0.045 0.023 199.4 91: (ns/day) (hour/ns) -91: Performance: 12.728 1.886 +91: Performance: 64.902 0.370 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (354 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (439 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -219913,9 +220255,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.065 0.033 199.7 +91: Time: 0.239 0.120 199.9 91: (ns/day) (hour/ns) -91: Performance: 44.816 0.536 +91: Performance: 12.275 1.955 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219934,14 +220276,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.088 0.044 199.8 +91: Time: 0.054 0.027 199.7 91: (ns/day) (hour/ns) -91: Performance: 33.421 0.718 +91: Performance: 54.683 0.439 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (290 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (457 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -220011,9 +220353,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.039 0.020 199.5 +91: Time: 0.135 0.068 199.8 91: (ns/day) (hour/ns) -91: Performance: 74.685 0.321 +91: Performance: 21.659 1.108 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -220032,14 +220374,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.110 0.055 199.8 +91: Time: 0.144 0.072 199.9 91: (ns/day) (hour/ns) -91: Performance: 26.602 0.902 +91: Performance: 20.356 1.179 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (290 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (414 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -220101,9 +220443,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.293 0.146 199.9 +91: Time: 0.279 0.140 199.9 91: (ns/day) (hour/ns) -91: Performance: 10.039 2.391 +91: Performance: 10.524 2.281 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -220122,15 +220464,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.089 0.044 199.8 +91: Time: 0.053 0.027 199.6 91: (ns/day) (hour/ns) -91: Performance: 33.071 0.726 +91: Performance: 54.821 0.438 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (432 ms) -91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (14062 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (431 ms) +91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (8504 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220192,10 +220534,13 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 17 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.135 0.068 199.9 +91: Time: 0.849 0.424 200.0 91: (ns/day) (hour/ns) -91: Performance: 21.692 1.106 +91: Performance: 3.461 6.934 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -220213,15 +220558,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.108 0.054 199.8 +91: Time: 0.165 0.082 199.8 91: (ns/day) (hour/ns) -91: Performance: 27.174 0.883 +91: Performance: 17.831 1.346 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (138 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (138 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (564 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (564 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220284,9 +220629,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.329 0.164 199.9 +91: Time: 0.078 0.039 199.7 91: (ns/day) (hour/ns) -91: Performance: 8.932 2.687 +91: Performance: 37.736 0.636 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -220303,21 +220648,24 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 12 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.120 0.060 199.9 +91: Time: 0.070 0.035 199.8 91: (ns/day) (hour/ns) -91: Performance: 24.566 0.977 +91: Performance: 41.935 0.572 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (241 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (241 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (88 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (88 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 94 tests from 4 test suites ran. (21368 ms total) +91: [==========] 94 tests from 4 test suites ran. (16215 ms total) 91: [ PASSED ] 94 tests. -91/92 Test #91: MdrunSimulatorComparison .................. Passed 21.39 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 16.25 sec test 92 Start 92: MdrunVirtualSiteTests @@ -220388,24 +220736,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 3.8%. -92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.4%. +92: Average load imbalance: 1.8%. +92: The balanceable part of the MD step is 32%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.6%. 92: 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 1.242 0.621 200.0 +92: Time: 0.049 0.025 199.7 92: (ns/day) (hour/ns) -92: Performance: 1.252 19.168 +92: Performance: 31.498 0.762 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: trr version: GMX_trn_file (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (631 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (320 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -220461,23 +220809,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 10.6%. -92: The balanceable part of the MD step is 34%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 3.6%. +92: Average load imbalance: 3.8%. +92: The balanceable part of the MD step is 31%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.2%. 92: 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.332 0.166 199.9 +92: Time: 0.047 0.023 199.5 92: (ns/day) (hour/ns) -92: Performance: 4.682 5.126 +92: Performance: 33.126 0.724 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (175 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (56 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -220534,23 +220882,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 6.0%. -92: The balanceable part of the MD step is 33%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 2.0%. +92: Average load imbalance: 4.7%. +92: The balanceable part of the MD step is 30%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.4%. 92: 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.063 0.032 199.5 +92: Time: 0.104 0.052 199.8 92: (ns/day) (hour/ns) -92: Performance: 24.584 0.976 +92: Performance: 14.965 1.604 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (44 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (511 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -220617,14 +220965,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.044 0.022 199.4 +92: Time: 0.053 0.027 199.6 92: (ns/day) (hour/ns) -92: Performance: 35.036 0.685 +92: Performance: 29.214 0.822 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (36 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (243 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -220691,14 +221039,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.055 0.028 199.5 +92: Time: 0.034 0.017 199.4 92: (ns/day) (hour/ns) -92: Performance: 28.005 0.857 +92: Performance: 45.802 0.524 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (40 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (108 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -220765,14 +221113,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.065 0.032 199.6 +92: Time: 0.064 0.032 199.7 92: (ns/day) (hour/ns) -92: Performance: 24.044 0.998 +92: Performance: 24.391 0.984 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (48 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (264 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -220840,18 +221188,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 62 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.065 0.032 199.6 +92: Time: 0.063 0.032 199.5 92: (ns/day) (hour/ns) -92: Performance: 23.942 1.002 +92: Performance: 24.586 0.976 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (47 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (55 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -220919,18 +221267,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 55 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.063 0.032 199.6 +92: Time: 0.080 0.040 199.7 92: (ns/day) (hour/ns) -92: Performance: 24.537 0.978 +92: Performance: 19.426 1.235 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (48 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (512 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -221002,14 +221350,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.066 0.033 199.5 +92: Time: 0.061 0.030 199.7 92: (ns/day) (hour/ns) -92: Performance: 23.648 1.015 +92: Performance: 25.556 0.939 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (47 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (79 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -221066,23 +221414,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.8%. -92: The balanceable part of the MD step is 32%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.6%. +92: Average load imbalance: 2.3%. +92: The balanceable part of the MD step is 34%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.8%. 92: 92: 92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.055 0.028 199.6 +92: Time: 0.039 0.020 199.4 92: (ns/day) (hour/ns) -92: Performance: 28.000 0.857 +92: Performance: 39.573 0.606 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (38 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (64 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -221138,23 +221486,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.7%. -92: The balanceable part of the MD step is 5%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.1%. +92: Average load imbalance: 2.0%. +92: The balanceable part of the MD step is 40%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.8%. 92: 92: 92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.056 0.028 199.5 +92: Time: 0.039 0.019 199.1 92: (ns/day) (hour/ns) -92: Performance: 27.558 0.871 +92: Performance: 39.935 0.601 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (36 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (44 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -221219,18 +221567,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.074 0.037 199.7 +92: Time: 0.029 0.015 199.2 92: (ns/day) (hour/ns) -92: Performance: 21.041 1.141 +92: Performance: 52.698 0.455 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (57 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (72 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -221297,14 +221645,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.069 0.035 199.7 +92: Time: 0.061 0.031 199.5 92: (ns/day) (hour/ns) -92: Performance: 22.451 1.069 +92: Performance: 25.323 0.948 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (50 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (287 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -221373,14 +221721,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.065 0.033 199.7 +92: Time: 0.058 0.029 199.6 92: (ns/day) (hour/ns) -92: Performance: 23.723 1.012 +92: Performance: 26.835 0.894 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (44 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (360 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -221443,18 +221791,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.066 0.033 199.6 +92: Time: 0.093 0.047 199.8 92: (ns/day) (hour/ns) -92: Performance: 23.496 1.021 +92: Performance: 16.681 1.439 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (48 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (323 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -221523,14 +221871,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.064 0.032 199.7 +92: Time: 0.037 0.018 199.2 92: (ns/day) (hour/ns) -92: Performance: 24.434 0.982 +92: Performance: 42.072 0.570 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (48 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (55 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -221597,14 +221945,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.063 0.032 199.6 +92: Time: 0.072 0.036 199.7 92: (ns/day) (hour/ns) -92: Performance: 24.584 0.976 +92: Performance: 21.626 1.110 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (47 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (492 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -221671,14 +222019,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.078 0.039 199.6 +92: Time: 0.048 0.024 199.6 92: (ns/day) (hour/ns) -92: Performance: 19.918 1.205 +92: Performance: 32.636 0.735 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (53 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (83 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -221755,14 +222103,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.063 0.032 199.7 +92: Time: 0.060 0.030 199.6 92: (ns/day) (hour/ns) -92: Performance: 24.483 0.980 +92: Performance: 26.003 0.923 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (50 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (99 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -221823,18 +222171,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 55 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.058 0.029 199.7 +92: Time: 0.066 0.033 199.7 92: (ns/day) (hour/ns) -92: Performance: 26.871 0.893 +92: Performance: 23.374 1.027 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (44 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (103 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -221895,18 +222243,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 57 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.070 0.035 199.6 +92: Time: 0.052 0.026 199.6 92: (ns/day) (hour/ns) -92: Performance: 22.200 1.081 +92: Performance: 29.974 0.801 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (54 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (128 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -221919,28 +222267,28 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1698 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (4269 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (1723 ms total) +92: [==========] 37 tests from 2 test suites ran. (4371 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 1.74 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 4.38 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 344.92 sec*proc (90 tests) -IntegrationTest = 217.15 sec*proc (29 tests) -MpiTest = 171.07 sec*proc (21 tests) -QuickGpuTest = 35.94 sec*proc (23 tests) -SlowGpuTest = 288.37 sec*proc (14 tests) -SlowTest = 123.32 sec*proc (14 tests) -UnitTest = 4.44 sec*proc (47 tests) +GTest = 604.29 sec*proc (90 tests) +IntegrationTest = 342.13 sec*proc (29 tests) +MpiTest = 441.38 sec*proc (21 tests) +QuickGpuTest = 80.44 sec*proc (23 tests) +SlowGpuTest = 495.75 sec*proc (14 tests) +SlowTest = 251.32 sec*proc (14 tests) +UnitTest = 10.84 sec*proc (47 tests) -Total Test time (real) = 197.56 sec +Total Test time (real) = 292.29 sec touch build-basic dh_testdir -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j16 -C build/mpi +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j12 -C build/mpi make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -221953,156 +222301,151 @@ /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs 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directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF 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src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 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-fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp [ 0%] Built target internal_rpc_xdr -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra 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-fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/energyterm.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 2%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/mdrun.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/behaviorcollection.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 2%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp -[ 2%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 2%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c +[ 2%] Built target lmfit_objlib +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/merge_sort.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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-c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/mtf.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 4%] Built target gmx_objlib +[ 2%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/tng_compress.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/vals16.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/widemuldiv.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc3.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF 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cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 4%] Built target linearalgebra -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_restraint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -222110,14 +222453,20 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/output.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull_rotation.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 8%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_distances.cpp @@ -222125,17 +222474,21 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_rotations.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 6%] Built target options cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_volmaps.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 8%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_tcl.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend @@ -222143,13 +222496,23 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_volmaps.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include 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-funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 13%] Built target colvars_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 15%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -223026,50 +223374,50 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 97%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particletype.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp [ 97%] Built target gmx +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topologyhelpers.cpp cd 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/virials.cpp @@ -223086,44 +223434,48 @@ /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/sessionresources.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/module.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c 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python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/sessionresources.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/export_system.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/pycontext_create.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_resources.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_resources.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_resources.a CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_resources.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 97%] Built target gmxapi_extension_resources +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/pysystem.cpp /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o +/usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 97%] Built target gmxapi_extension_ensemblepotential +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -223134,12 +223486,6 @@ /usr/bin/ranlib ../../../../lib/libgmxapi_extension_test.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 97%] Built target gmxapi_extension_test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -/usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 97%] Built target gmxapi_extension_ensemblepotential /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" @@ -223147,6 +223493,8 @@ /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/mpicxx -DGMX_DOUBLE=0 -Dgmxapi_extension_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o -MF CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o.d -o CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/pythonmodule/export_plugin.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/pycontext_create.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/_gmxapi.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 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../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib @@ -223177,17 +223525,17 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target argon-forces-integration +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/methane-water-integration.dir/link.d "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -j16 -C build/mpi-dp +/usr/bin/make -j12 -C build/mpi-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/mpi-dp//CMakeFiles/progress.marks @@ -223199,243 +223547,245 @@ /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs 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"Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar.cpp +[ 0%] Built target release-version-info +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/mdrun.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/energyterm.cpp /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target internal_rpc_xdr -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/energyterm.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/mdrun.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c [ 0%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/fixpoint.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/behaviorcollection.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/merge_sort.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/mtf.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp +[ 0%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/rle.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o 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-funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 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-DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target scanner +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target linearalgebra -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target options cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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'/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target pulling cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_tcl.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target options cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF 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'/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript_commands_bias.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include 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'/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/signallers.cpp @@ -223445,8 +223795,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 4%] Built target colvars_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 6%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -224275,55 +224623,55 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particlesequencer.cpp -cd 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particletype.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topology.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/calculator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/setup.cpp +cd 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi_d.so.0 -o ../../lib/libgmxapi_mpi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi_d.so.0.4.0 ../../lib/libgmxapi_mpi_d.so.0 ../../lib/libgmxapi_mpi_d.so @@ -224342,24 +224690,24 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [100%] Built target argon-forces-integration +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/methane-water-integration.dir/link.d "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j16 -C build/mpi tests +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j12 -C build/mpi tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -224374,143 +224722,143 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 0%] Built target release-version-info +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 0%] Built target internal_rpc_xdr make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 0%] Built target internal_rpc_xdr -[ 1%] Built target linearalgebra -[ 1%] Built target thread_mpi -[ 1%] Built target scanner -[ 2%] Built target gmx_objlib -[ 2%] Built target lmfit_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +[ 0%] Built target lmfit_objlib +[ 4%] Built target scanner +[ 4%] Built target tng_io_obj +[ 4%] Built target gmx_objlib +[ 4%] Built target thread_mpi +[ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target mdrun_objlib +[ 4%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 4%] Built target options -[ 4%] Built target energyanalysis -[ 5%] Built target tng_io_obj -[ 8%] Built target colvars_objlib +[ 5%] Built target options +[ 5%] Built target mdrun_objlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 8%] Built target pulling +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 5%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +[ 8%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 8%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 8%] Built target taskassignment [ 9%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -224531,25 +224879,29 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 60%] Built target gmx +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 60%] Built target gmx -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.2/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.top [ 60%] Built target gmxapi +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" @@ -224561,35 +224913,32 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.2/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.top +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 61%] Built target gmxapi_extension_resources -[ 61%] Built target methane-water-integration -[ 61%] Built target argon-forces-integration /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +[ 61%] Built target methane-water-integration +[ 61%] Built target argon-forces-integration make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 61%] Built target gmxapi_extension_ensemblepotential Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 9.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -224606,8 +224955,7 @@ There were 2 NOTEs -[ 61%] Built target gmxapi_extension_ensemblepotential -Setting the LD random seed to -545300546 +Setting the LD random seed to 2144564479 Generated 3 of the 3 non-bonded parameter combinations @@ -224642,13 +224990,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/src/gmock-all.cc +/usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest_main.cc +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/src/gmock-all.cc cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest_main.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest_main.so.1.13.0 -o ../../../../lib/libgtest_main.so.1.13.0 CMakeFiles/gtest_main.dir/src/gtest_main.cc.o ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so @@ -224661,18 +225009,18 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests/test_histogram.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_bounding-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_histogram-test.dir/link.d "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 61%] Built target gmxapi_extension_histogram-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_bounding-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_bounding-test.dir/link.d "CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o" -o ../../../bin/gmxapi_extension_bounding-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 62%] Built target gmxapi_extension_bounding-test @@ -224723,197 +225071,181 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests 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/build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests 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-MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src 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+/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make 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/usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 64%] Built target plumed_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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"CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/tests/testasserts_tests.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 64%] Built target applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask32.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/pairs.cpp [ 65%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/position_restraints.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 66%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask64.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -MF CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o.d -o CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/simd_energy_accumulator.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 68%] Built target nbnxm-gpu-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 68%] Built target testutils-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/expanded.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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../../../../lib/libmdrun_test_infrastructure.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 69%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/cstringutil.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 69%] Built target onlinehelp-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include 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src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 69%] Built target awh-test +[ 66%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -225011,14 +225308,14 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/haloexchange_mpi.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/parrinellorahman.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" @@ -225026,27 +225323,18 @@ /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreetransform.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 70%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settletestrunners.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/shake.cpp +[ 68%] Built target testutils-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/listoflists.cpp /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -225054,18 +225342,28 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/message_string_collector.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_availability.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 70%] Built target domdec-mpi-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 68%] Built target onlinehelp-test-shared cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_stream_manager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +[ 69%] Built target listed_forces-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" @@ -225092,46 +225386,58 @@ /usr/bin/make -f 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 70%] Built target fft-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true 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src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/observablesreducer.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd 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directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 72%] Built target fft-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/device_management.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/cstringutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfit.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 72%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" 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/usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" @@ -225168,37 +225494,20 @@ /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp -cd 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 73%] Built target onlinehelp-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/filenameoptionmanager.cpp +[ 72%] Built target mdspan-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/checkpointdata.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/exponentialdistribution.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/exponentialmovingaverage.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 73%] Built target mdspan-test +[ 72%] Built target ewald-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp +[ 73%] Built target hardware-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" @@ -225237,6 +225540,13 @@ /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests/usergpuids.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/parrinellorahman.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 73%] Built target gpu_utils-test 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/timeunitmanager.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/gausstransform.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 74%] Built target pbcutil-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/invertmatrix.cpp +[ 73%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -225277,28 +225569,28 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 73%] Built target timing-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" -[ 74%] Built target gpu_utils-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && 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/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/typetraits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/matrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 73%] Built target taskassignment-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -225306,20 +225598,21 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -225327,40 +225620,32 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/uniformrealdistribution.cpp 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 77%] Built target mdtypes-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/symtab.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 74%] Built target pull-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -225368,29 +225653,37 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target compat-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_memory.cpp +[ 74%] Built target compat-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/paddedvector.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 80%] Built target random-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_traj.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -225398,30 +225691,28 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 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src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/uniformrealdistribution.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 80%] Built target topology-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" 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Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -225429,9 +225720,11 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 80%] Built target gmxana-test +[ 77%] Built target gmxana-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -225439,6 +225732,24 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/message_string_collector.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 78%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -225446,16 +225757,27 @@ /usr/bin/make -f 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genrestr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 78%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadapters.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/readir.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/solvate.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +[ 80%] Built target topology-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" @@ -225508,50 +225815,59 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 81%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_vector_operations.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd 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'/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 81%] Built target math-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" @@ -225559,25 +225875,33 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/densityfittingmodule.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 82%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -225585,24 +225909,9 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/grompp.cpp -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 84%] Built target analysisdata-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 84%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymapheader.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 85%] Built target coordinateio-test +[ 82%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -225629,18 +225941,56 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/dispersion_correction.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/tngio.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 84%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" 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"CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 85%] Built target utility-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tpitest.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/rerun.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/timecontrol.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/initialconstraints.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 88%] Built target mdrun-single-rank-algorithms-test +[ 85%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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"CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 86%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" -[ 88%] Built target mdrun-tpi-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/rerun.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 88%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -[ 88%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 89%] Built target selection-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -225744,6 +226067,7 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pmetest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -225751,31 +226075,33 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 88%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 88%] Built target mdrun-io-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/selectionoption.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 90%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +[ 88%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -225783,18 +226109,23 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange_equivalence.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/boxdeformation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 90%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 88%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 90%] Built target mdrun-test +[ 88%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -225802,9 +226133,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 90%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +[ 88%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -225812,7 +226147,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 88%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -225820,12 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 90%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -225833,11 +226172,10 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/virtualsites.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 92%] Built target mdrun-mpi-pme-test +[ 90%] Built target mdrun-non-integrator-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" @@ -225845,14 +226183,6 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/restraint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/context.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 92%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" 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api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 92%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/restraint.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 93%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 -[ 94%] Built target mdrun-rotation-test -[ 94%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp +[ 93%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build -[ 94%] Built target mdrun-simulator-comparison-test +[ 93%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/tpr.cpp @@ -225944,9 +226266,14 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/gmxcalculator.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-mpi-test.dir/link.d "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target workflow-details-mpi-test +[ 93%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -225954,7 +226281,12 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 +[ 93%] Built target mdrun-vsites-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -225962,17 +226294,9 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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-MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target mdrun-vsites-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target mdrun-multisim-replex-equivalence-test +[ 94%] Built target workflow-details-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" @@ -225980,12 +226304,10 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-mpi-test.dir/link.d "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/traits.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbnxmsetup.cpp +[ 94%] Built target mdrun-pull-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -226012,17 +226333,13 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 94%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target nblib-util-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -226030,39 +226347,26 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/average.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/histogram.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +[ 94%] Built target nblib-integrator-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -226070,61 +226374,109 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/simstate.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 96%] Built target mdrunutility-test +[ 94%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/angle.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/transformations.cpp +[ 94%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 94%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 96%] Built target nblib-integration-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbnxmsetup.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 96%] Built target plumed_md-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 96%] Built target gmxapi-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-mpi-test.dir/link.d "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 96%] Built target gmxapi-mpi-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/hbond.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/msd.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/transformations.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 96%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 98%] Built target trajectoryanalysis-test /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 96%] Built target commandline-test +[ 98%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" 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/build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -226133,15 +226485,11 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 97%] Built target nblib-tests +[100%] Built target nblib-tests cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 97%] Built target nblib-listed-forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[100%] Built target trajectoryanalysis-test +[100%] Built target nblib-listed-forces-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -226211,7 +226559,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -270534945 +1: Setting the LD random seed to -18403333 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226236,10 +226584,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.083 0.042 199.7 +1: Time: 1.119 0.560 200.0 1: (ns/day) (hour/ns) -1: Performance: 12.129 1.979 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (219 ms) +1: Performance: 0.905 26.528 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (773 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226272,7 +226620,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -906006548 +1: Setting the LD random seed to -1082132998 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226297,10 +226645,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.104 0.052 199.8 +1: Time: 0.037 0.018 199.5 1: (ns/day) (hour/ns) -1: Performance: 9.718 2.470 -1: [ OK ] GmxApiTest.RunnerBasicMD (252 ms) +1: Performance: 27.476 0.873 +1: [ OK ] GmxApiTest.RunnerBasicMD (246 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226337,7 +226685,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to 792194991 +1: Setting the LD random seed to -1099182637 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226362,9 +226710,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.097 0.049 199.8 +1: Time: 0.041 0.020 199.6 1: (ns/day) (hour/ns) -1: Performance: 72.756 0.330 +1: Performance: 173.181 0.139 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -226383,10 +226731,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.092 0.046 199.8 +1: Time: 0.035 0.017 199.5 1: (ns/day) (hour/ns) -1: Performance: 77.116 0.311 -1: [ OK ] GmxApiTest.RunnerReinitialize (290 ms) +1: Performance: 203.226 0.118 +1: [ OK ] GmxApiTest.RunnerReinitialize (249 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226419,7 +226767,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 939524078 +1: Setting the LD random seed to -406866181 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226444,9 +226792,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.037 0.019 199.2 +1: Time: 0.037 0.018 199.5 1: (ns/day) (hour/ns) -1: Performance: 27.339 0.878 +1: Performance: 27.509 0.872 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -226486,11 +226834,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.058 0.029 199.7 +1: Time: 0.034 0.017 199.6 1: (ns/day) (hour/ns) -1: Performance: 17.386 1.380 +1: Performance: 29.831 0.805 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (203 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (246 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -226525,7 +226873,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -337646649 +1: Setting the LD random seed to -269622277 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226550,9 +226898,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.086 0.043 199.6 +1: Time: 0.036 0.018 199.5 1: (ns/day) (hour/ns) -1: Performance: 19.536 1.228 +1: Performance: 46.265 0.519 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -226571,10 +226919,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.310 0.155 199.9 +1: Time: 0.035 0.018 199.4 1: (ns/day) (hour/ns) -1: Performance: 2.177 11.024 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (404 ms) +1: Performance: 19.170 1.252 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (268 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226593,7 +226941,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to 466122739 +1: Setting the LD random seed to -51421233 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226614,17 +226962,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (129 ms) +1: [ OK ] GmxApiTest.SystemConstruction (189 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (1499 ms total) +1: [----------] 9 tests from GmxApiTest (1974 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (1514 ms total) +1: [==========] 9 tests from 1 test suite ran. (1994 ms total) 1: [ PASSED ] 9 tests. - 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 1.73 sec + 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 2.18 sec test 2 Start 2: GmxapiMpiTests @@ -226635,16 +226983,16 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (27 ms) +2: [ OK ] GmxApiTest.AllContext (28 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (27 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (31 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (25 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (27 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -19013707 -2: Setting the LD random seed to -694158883 +2: Setting the LD random seed to 2012665999 +2: Setting the LD random seed to 476971005 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226660,6 +227008,14 @@ 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226676,8 +227032,6 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226686,13 +227040,7 @@ 2: 2: There were 2 NOTEs 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -226736,17 +227084,17 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.539 0.135 399.7 +2: Time: 0.080 0.020 398.8 2: (ns/day) (hour/ns) -2: Performance: 3.756 6.391 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (367 ms) +2: Performance: 25.227 0.951 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (246 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to -185362433 -2: Setting the LD random seed to -1343760810 +2: Setting the LD random seed to -1109635273 +2: Setting the LD random seed to -1881198721 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226756,12 +227104,12 @@ 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' @@ -226786,13 +227134,7 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -226801,7 +227143,13 @@ 2: Maybe you forgot to change the constraints mdp option. 2: 2: -2: This run will generate roughly 0 Mb of data +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -226838,17 +227186,17 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.805 0.201 399.9 +2: Time: 0.078 0.020 397.5 2: (ns/day) (hour/ns) -2: Performance: 2.515 9.542 -2: [ OK ] GmxApiTest.RunnerBasicMD (384 ms) +2: Performance: 25.647 0.936 +2: [ OK ] GmxApiTest.RunnerBasicMD (263 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to -469991459 -2: Setting the LD random seed to -258 +2: Setting the LD random seed to 850239212 +2: Setting the LD random seed to -626151970 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226914,8 +227262,6 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226923,6 +227269,8 @@ 2: 2: 2: There were 2 NOTEs +2: +2: This run will generate roughly 0 Mb of data 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -226948,13 +227296,13 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 49 % of the run time was spent communicating energies, +2: NOTE: 48 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.202 0.051 399.5 +2: Time: 0.077 0.019 398.2 2: (ns/day) (hour/ns) -2: Performance: 70.164 0.342 +2: Performance: 182.881 0.131 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -226972,17 +227320,21 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 49 % of the run time was spent communicating energies, +2: NOTE: 29 % of the run time was spent in domain decomposition, +2: 0 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 32 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.183 0.046 399.0 +2: Time: 0.140 0.035 399.2 2: (ns/day) (hour/ns) -2: Performance: 77.120 0.311 -2: [ OK ] GmxApiTest.RunnerReinitialize (289 ms) +2: Performance: 100.915 0.238 +2: [ OK ] GmxApiTest.RunnerReinitialize (302 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to -280067 -2: Setting the LD random seed to -161778197 +2: Setting the LD random seed to -428892419 +2: Setting the LD random seed to -1073809475 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227008,14 +227360,6 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -227024,6 +227368,14 @@ 2: 2: This run will generate roughly 0 Mb of data 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' @@ -227074,13 +227426,13 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.711 0.178 399.8 +2: Time: 0.076 0.019 398.7 2: (ns/day) (hour/ns) -2: Performance: 2.845 8.436 +2: Performance: 26.531 0.905 2: trr version: GMX_trn_file (single precision) 2: 2: trr version: GMX_trn_file (single precision) @@ -227088,6 +227440,7 @@ 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Setting nsteps to 4 +2: Setting nsteps to 4 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -227122,7 +227475,6 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: -2: Setting nsteps to 4 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -227140,21 +227492,21 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 49 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.217 0.054 399.5 +2: Time: 0.067 0.017 399.0 2: (ns/day) (hour/ns) -2: Performance: 9.304 2.580 +2: Performance: 30.035 0.799 2: 2: -2: [ OK ] GmxApiTest.RunnerChainedMD (445 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (260 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to -572524033 -2: Setting the LD random seed to 1040130047 +2: Setting the LD random seed to 2146811896 +2: Setting the LD random seed to 1459277566 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227180,6 +227532,12 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -227188,12 +227546,6 @@ 2: 2: There were 2 NOTEs 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: 2: This run will generate roughly 0 Mb of data 2: 2: Generated 331705 of the 331705 1-4 parameter combinations @@ -227214,14 +227566,6 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -227229,6 +227573,14 @@ 2: 2: 2: There were 2 NOTEs +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -227248,19 +227600,20 @@ 2: 2: 2: Dynamic load balancing report: -2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 20.3%. -2: The balanceable part of the MD step is 10%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 1.9%. +2: DLB was turned on during the run due to measured imbalance. +2: Average load imbalance: 19.6%. +2: The balanceable part of the MD step is 11%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 2.1%. +2: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 2: 2: -2: NOTE: 49 % of the run time was spent communicating energies, +2: NOTE: 48 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.207 0.052 399.3 +2: Time: 0.070 0.018 399.0 2: (ns/day) (hour/ns) -2: Performance: 16.270 1.475 +2: Performance: 47.807 0.502 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -227281,22 +227634,22 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 0.2%. -2: The balanceable part of the MD step is 4%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 0.0%. +2: Average load imbalance: 10.1%. +2: The balanceable part of the MD step is 11%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 1.1%. 2: 2: 2: NOTE: 50 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.812 0.203 399.8 +2: Time: 0.073 0.018 398.7 2: (ns/day) (hour/ns) -2: Performance: 1.662 14.443 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (471 ms) +2: Performance: 18.465 1.300 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (291 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to -1883373681 -2: Setting the LD random seed to -277397505 +2: Setting the LD random seed to -1615071309 +2: Setting the LD random seed to -1146771466 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227356,14 +227709,6 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -227371,17 +227716,25 @@ 2: 2: 2: There were 2 NOTEs -2: [ OK ] GmxApiTest.SystemConstruction (145 ms) +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data +2: [ OK ] GmxApiTest.SystemConstruction (199 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (2189 ms total) +2: [----------] 13 tests from GmxApiTest (1653 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (2216 ms total) +2: [==========] 13 tests from 1 test suite ran. (1682 ms total) 2: [ PASSED ] 13 tests. - 2/96 Test #2: GmxapiMpiTests ............................... Passed 2.50 sec + 2/96 Test #2: GmxapiMpiTests ............................... Passed 1.96 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -227409,7 +227762,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -1084825626 +3: Setting the LD random seed to -34209793 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227430,7 +227783,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (158 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (194 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -227449,7 +227802,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -1074271569 +3: Setting the LD random seed to -205849153 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227470,13 +227823,13 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (130 ms) -3: [----------] 2 tests from GmxApiTest (288 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (175 ms) +3: [----------] 2 tests from GmxApiTest (370 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (311 ms total) +3: [==========] 2 tests from 1 test suite ran. (391 ms total) 3: [ PASSED ] 2 tests. - 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.51 sec + 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.57 sec test 4 Start 4: GmxapiInternalsMpiTests @@ -227487,14 +227840,14 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -1520992257 -4: Setting the LD random seed to -205522129 +4: Setting the LD random seed to 425410415 +4: Setting the LD random seed to -1077170317 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 -4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -227522,6 +227875,12 @@ 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -227530,12 +227889,6 @@ 4: 4: There were 2 NOTEs 4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup -4: 4: This run will generate roughly 0 Mb of data 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: @@ -227554,19 +227907,19 @@ 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: -4: This run will generate roughly 0 Mb of data -4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. 4: 4: 4: +4: This run will generate roughly 0 Mb of data +4: 4: There were 2 NOTEs -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (193 ms) +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (198 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to 1811823343 -4: Setting the LD random seed to -407372577 +4: Setting the LD random seed to -1501675569 +4: Setting the LD random seed to 1593301431 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -227592,16 +227945,12 @@ 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 4: 4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: -4: This run will generate roughly 0 Mb of data -4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -227610,6 +227959,10 @@ 4: 4: There were 2 NOTEs 4: +4: This run will generate roughly 0 Mb of data +4: +4: Generated 331705 of the 331705 1-4 parameter combinations +4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: 4: Excluding 3 bonded neighbours molecule type 'methane' @@ -227624,6 +227977,14 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227633,21 +227994,13 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: [ OK ] GmxApiTest.CreateApiWorkflow (171 ms) -4: [----------] 2 tests from GmxApiTest (364 ms total) +4: [ OK ] GmxApiTest.CreateApiWorkflow (189 ms) +4: [----------] 2 tests from GmxApiTest (388 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (389 ms total) +4: [==========] 2 tests from 1 test suite ran. (418 ms total) 4: [ PASSED ] 2 tests. - 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.69 sec + 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.66 sec test 5 Start 5: NbLibListedForcesTests @@ -227672,8 +228025,8 @@ 5: [ RUN ] NBlibTest.EndToEndListedComparison 5: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect -5: [ OK ] NBlibTest.shiftForcesAreCorrect (15 ms) -5: [----------] 8 tests from NBlibTest (15 ms total) +5: [ OK ] NBlibTest.shiftForcesAreCorrect (10 ms) +5: [----------] 8 tests from NBlibTest (10 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -227811,9 +228164,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (17 ms total) +5: [==========] 44 tests from 22 test suites ran. (12 ms total) 5: [ PASSED ] 44 tests. - 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.21 sec + 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.19 sec test 6 Start 6: NbLibSamplesTestArgon @@ -227824,7 +228177,7 @@ 6: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 6: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.16 sec + 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.15 sec test 7 Start 7: NbLibSamplesTestMethaneWater @@ -227886,7 +228239,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/96 Test #8: NbLibUtilTests ............................... Passed 0.19 sec + 8/96 Test #8: NbLibUtilTests ............................... Passed 0.18 sec test 9 Start 9: NbLibSetupTests @@ -228023,7 +228376,7 @@ 9: [----------] Global test environment tear-down 9: [==========] 57 tests from 3 test suites ran. (1 ms total) 9: [ PASSED ] 57 tests. - 9/96 Test #9: NbLibSetupTests .............................. Passed 0.22 sec + 9/96 Test #9: NbLibSetupTests .............................. Passed 0.20 sec test 10 Start 10: NbLibTprTests @@ -228068,7 +228421,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (22 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (20 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -228150,7 +228503,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (13 ms) +10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (12 ms) 10: [ RUN ] TprReaderTest.FCfromTprDataWorks 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -228186,13 +228539,13 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.FCfromTprDataWorks (4 ms) +10: [ OK ] TprReaderTest.FCfromTprDataWorks (7 ms) 10: [----------] 4 tests from TprReaderTest (56 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (74 ms total) +10: [==========] 4 tests from 1 test suite ran. (77 ms total) 10: [ PASSED ] 4 tests. -10/96 Test #10: NbLibTprTests ................................ Passed 0.27 sec +10/96 Test #10: NbLibTprTests ................................ Passed 0.26 sec test 11 Start 11: NbLibIntegrationTests @@ -228242,12 +228595,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (3 ms total) +11: [----------] 20 tests from NBlibTest (2 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (3 ms total) +11: [==========] 20 tests from 1 test suite ran. (2 ms total) 11: [ PASSED ] 20 tests. -11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.19 sec +11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.18 sec test 12 Start 12: NbLibIntegratorTests @@ -228264,7 +228617,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.19 sec +12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.18 sec test 13 Start 13: TestUtilsUnitTests @@ -228275,13 +228628,13 @@ 13: [----------] Global test environment set-up. 13: [----------] 10 tests from InteractiveTestHelperTest 13: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (3 ms) +13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (1 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput -13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (4 ms) +13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 13: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput @@ -228294,7 +228647,7 @@ 13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -13: [----------] 10 tests from InteractiveTestHelperTest (8 ms total) +13: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 13: 13: [----------] 10 tests from NameOfTestFromTupleTest 13: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -228330,7 +228683,7 @@ 13: 13: [----------] 37 tests from ReferenceDataTest 13: [ RUN ] ReferenceDataTest.HandlesSimpleData -13: [ OK ] ReferenceDataTest.HandlesSimpleData (1 ms) +13: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 13: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesPresenceChecks @@ -228376,7 +228729,7 @@ 13: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 13: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings -13: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (3 ms) +13: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 13: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesEmptyStrings @@ -228394,7 +228747,7 @@ 13: [ RUN ] ReferenceDataTest.HandlesReadingValues 13: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (2 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges @@ -228403,7 +228756,7 @@ 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -13: [----------] 37 tests from ReferenceDataTest (12 ms total) +13: [----------] 37 tests from ReferenceDataTest (2 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -228445,9 +228798,9 @@ 13: [----------] 4 tests from XvgTests (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 75 tests from 7 test suites ran. (22 ms total) +13: [==========] 75 tests from 7 test suites ran. (6 ms total) 13: [ PASSED ] 75 tests. -13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.21 sec +13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.18 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -228464,7 +228817,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. -14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.28 sec +14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.24 sec test 15 Start 15: UtilityUnitTests @@ -229186,7 +229539,7 @@ 15: [ RUN ] LoggerTest.LogsToStream 15: [ OK ] LoggerTest.LogsToStream (0 ms) 15: [ RUN ] LoggerTest.LogsToFile -15: [ OK ] LoggerTest.LogsToFile (0 ms) +15: [ OK ] LoggerTest.LogsToFile (1 ms) 15: [ RUN ] LoggerTest.LevelFilteringWorks 15: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 15: [ RUN ] LoggerTest.LogsToMultipleStreams @@ -229195,7 +229548,7 @@ 15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -15: [----------] 7 tests from LoggerTest (0 ms total) +15: [----------] 7 tests from LoggerTest (1 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -229509,12 +229862,12 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 420 tests from 65 test suites ran. (6 ms total) +15: [==========] 420 tests from 65 test suites ran. (4 ms total) 15: [ PASSED ] 420 tests. 15: 15: YOU HAVE 1 DISABLED TEST 15: -15/96 Test #15: UtilityUnitTests ............................. Passed 0.21 sec +15/96 Test #15: UtilityUnitTests ............................. Passed 0.18 sec test 16 Start 16: UtilityMpiUnitTests @@ -229533,7 +229886,7 @@ 16: [----------] Global test environment tear-down 16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.28 sec +16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.24 sec test 17 Start 17: GmxlibTests @@ -229687,7 +230040,7 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (8 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (3 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -229705,9 +230058,9 @@ 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (9 ms total) +17: [==========] 78 tests from 2 test suites ran. (3 ms total) 17: [ PASSED ] 78 tests. -17/96 Test #17: GmxlibTests .................................. Passed 0.20 sec +17/96 Test #17: GmxlibTests .................................. Passed 0.18 sec test 18 Start 18: MdlibUnitTest @@ -229759,10 +230112,10 @@ 18: 18: [----------] 2 tests from PrEbinTest 18: [ RUN ] PrEbinTest.HandlesAverages -18: [ OK ] PrEbinTest.HandlesAverages (0 ms) +18: [ OK ] PrEbinTest.HandlesAverages (1 ms) 18: [ RUN ] PrEbinTest.HandlesEmptyAverages 18: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -18: [----------] 2 tests from PrEbinTest (0 ms total) +18: [----------] 2 tests from PrEbinTest (1 ms total) 18: 18: [----------] 3 tests from EnergyDriftTracker 18: [ RUN ] EnergyDriftTracker.emptyWorks @@ -229873,9 +230226,9 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (4 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (3 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -229904,15 +230257,15 @@ 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -18: [----------] 28 tests from WithParameters/ConstraintsTest (13 ms total) +18: [----------] 28 tests from WithParameters/ConstraintsTest (9 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) @@ -229920,10 +230273,10 @@ 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (2 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) @@ -229932,14 +230285,14 @@ 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (18 ms total) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (9 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -230107,7 +230460,7 @@ 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -18: [----------] 17 tests from WithParameters/LangevinTest (1 ms total) +18: [----------] 17 tests from WithParameters/LangevinTest (0 ms total) 18: 18: [----------] 16 tests from WithParameters/LeapFrogTest 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -230123,7 +230476,7 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -230142,7 +230495,7 @@ 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) +18: [----------] 16 tests from WithParameters/LeapFrogTest (7 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -230425,7 +230778,7 @@ 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Cubic/ParrRahmTest (6 ms total) +18: [----------] 140 tests from Cubic/ParrRahmTest (2 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -230708,7 +231061,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (6 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (3 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -230991,7 +231344,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (6 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (2 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -231274,7 +231627,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (6 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (3 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -231557,7 +231910,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (6 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (3 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -231840,7 +232193,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (6 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (3 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -231869,12 +232222,12 @@ 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -18: [----------] 13 tests from WithParameters/SettleTest (4 ms total) +18: [----------] 13 tests from WithParameters/SettleTest (2 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 1032 tests from 27 test suites ran. (88 ms total) +18: [==========] 1032 tests from 27 test suites ran. (51 ms total) 18: [ PASSED ] 1032 tests. -18/96 Test #18: MdlibUnitTest ................................ Passed 0.35 sec +18/96 Test #18: MdlibUnitTest ................................ Passed 0.28 sec test 19 Start 19: AwhTest @@ -231899,15 +232252,15 @@ 19: 19: [----------] 1 test from biasGridTest 19: [ RUN ] biasGridTest.neighborhood -19: [ OK ] biasGridTest.neighborhood (0 ms) -19: [----------] 1 test from biasGridTest (0 ms total) +19: [ OK ] biasGridTest.neighborhood (1 ms) +19: [----------] 1 test from biasGridTest (1 ms total) 19: 19: [----------] 2 tests from BiasFepLambdaStateTest 19: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) +19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) 19: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -19: [----------] 2 tests from BiasFepLambdaStateTest (1 ms total) +19: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) 19: 19: [----------] 8 tests from WithParameters/BiasTest 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -231926,7 +232279,7 @@ 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (2 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (3 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -231942,14 +232295,14 @@ 19: 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (2 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (2 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (15 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (2 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (14 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -231957,13 +232310,13 @@ 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (9 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (11 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (7 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (9 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (34 ms total) +19: [==========] 25 tests from 9 test suites ran. (31 ms total) 19: [ PASSED ] 25 tests. -19/96 Test #19: AwhTest ...................................... Passed 0.23 sec +19/96 Test #19: AwhTest ...................................... Passed 0.21 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -232023,7 +232376,7 @@ 20: [----------] Global test environment tear-down 20: [==========] 18 tests from 4 test suites ran. (1 ms total) 20: [ PASSED ] 18 tests. -20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.19 sec +20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.18 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -232068,7 +232421,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -3179545 +21: Setting the LD random seed to -1125318661 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232081,7 +232434,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -232106,7 +232459,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -470372941 +21: Setting the LD random seed to -154141953 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232119,7 +232472,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (1 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -232144,7 +232497,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -68468818 +21: Setting the LD random seed to -2262243 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232157,7 +232510,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (1 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -232182,7 +232535,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -671713425 +21: Setting the LD random seed to -9973889 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232204,7 +232557,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (5 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -232240,7 +232593,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -1132462778 +21: Setting the LD random seed to -1082212417 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232264,7 +232617,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (13 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (6 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -232288,7 +232641,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to 1978777567 +21: Setting the LD random seed to -201728132 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -232302,8 +232655,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (34 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (20 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -232337,9 +232690,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (36 ms total) +21: [==========] 21 tests from 5 test suites ran. (21 ms total) 21: [ PASSED ] 21 tests. -21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.23 sec +21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.20 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -232386,7 +232739,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -604006673 +22: Setting the LD random seed to -147006081 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232399,10 +232752,10 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) 22: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 22: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -22: [----------] 6 tests from ColvarsOptionsTest (6 ms total) +22: [----------] 6 tests from ColvarsOptionsTest (5 ms total) 22: 22: [----------] 4 tests from ColvarsPreProcessorTest 22: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -232429,7 +232782,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -1097829 +22: Setting the LD random seed to -21334086 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232467,7 +232820,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -4999173 +22: Setting the LD random seed to 2147405677 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232480,7 +232833,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (2 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -232505,7 +232858,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -215296649 +22: Setting the LD random seed to -4317191 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232518,7 +232871,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (2 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -232543,7 +232896,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 2134827006 +22: Setting the LD random seed to 1877169591 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232556,8 +232909,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (12 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (2 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (10 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -232586,7 +232939,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 1869979134 +22: Setting the LD random seed to 1861181031 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232599,7 +232952,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (2 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -232624,7 +232977,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 351092412 +22: Setting the LD random seed to 1051678160 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232662,7 +233015,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -1218522377 +22: Setting the LD random seed to -271056912 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232675,7 +233028,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (23 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (46 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -232700,7 +233053,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 1945823717 +22: Setting the LD random seed to 1317843951 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -232722,11 +233075,11 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (31 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (61 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (26 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (78 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 16 tests from 4 test suites ran. (81 ms total) +22: [==========] 16 tests from 4 test suites ran. (93 ms total) 22: [ PASSED ] 16 tests. 22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.28 sec test 23 @@ -232878,7 +233231,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -307372057 +23: Setting the LD random seed to -603996673 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -232891,7 +233244,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -655497 +23: Setting the LD random seed to -243581441 23: 23: Generated 3 of the 3 non-bonded parameter combinations 23: @@ -232911,7 +233264,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -37003655 +23: Setting the LD random seed to -3975301 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232931,7 +233284,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -671354881 +23: Setting the LD random seed to 1979180935 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232949,7 +233302,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -571048163 +23: Setting the LD random seed to -33693721 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232961,7 +233314,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -33835329 +23: Setting the LD random seed to -105646025 23: 23: Generated 331705 of the 331705 non-bonded parameter combinations 23: @@ -232986,13 +233339,13 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] PlumedOptionsTest.setTopology (186 ms) -23: [----------] 8 tests from PlumedOptionsTest (187 ms total) +23: [ OK ] PlumedOptionsTest.setTopology (211 ms) +23: [----------] 8 tests from PlumedOptionsTest (211 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 8 tests from 1 test suite ran. (187 ms total) +23: [==========] 8 tests from 1 test suite ran. (211 ms total) 23: [ PASSED ] 8 tests. -23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.38 sec +23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.39 sec test 24 Start 24: PlumedMDTests @@ -233013,7 +233366,7 @@ 24: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 2 tests from 1 test suite ran. (15 ms total) +24: [==========] 2 tests from 1 test suite ran. (21 ms total) 24: [ PASSED ] 0 tests. 24: [ SKIPPED ] 2 tests, listed below: 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 @@ -233072,7 +233425,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -294669155 +25: Setting the LD random seed to -4809229 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -233085,7 +233438,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (2 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -233110,7 +233463,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -1619004225 +25: Setting the LD random seed to -1410736403 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -233148,7 +233501,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -1610678786 +25: Setting the LD random seed to -1078264337 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233170,7 +233523,7 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (8 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (5 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -233206,7 +233559,7 @@ 25: There were 5 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to 1029291704 +25: Setting the LD random seed to -413859905 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233230,8 +233583,8 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (8 ms) -25: [----------] 5 tests from NNPotTopologyPreprocessorTest (23 ms total) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (6 ms) +25: [----------] 5 tests from NNPotTopologyPreprocessorTest (16 ms total) 25: 25: [----------] 1 test from NNPotForceProviderTest 25: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -233239,9 +233592,9 @@ 25: [----------] 1 test from NNPotForceProviderTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 12 tests from 4 test suites ran. (23 ms total) +25: [==========] 12 tests from 4 test suites ran. (17 ms total) 25: [ PASSED ] 12 tests. -25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.23 sec +25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.21 sec test 26 Start 26: AppliedForcesUnitTest @@ -233262,7 +233615,7 @@ 26: [----------] Global test environment tear-down 26: [==========] 3 tests from 1 test suite ran. (0 ms total) 26: [ PASSED ] 3 tests. -26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.19 sec +26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.18 sec test 27 Start 27: ListedForcesTest @@ -233320,7 +233673,7 @@ 27: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/23 27: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -27: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) +27: [----------] 24 tests from Bond/ListedForcesTest (1 ms total) 27: 27: [----------] 33 tests from Angle/ListedForcesTest 27: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -233389,7 +233742,7 @@ 27: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 27: [ RUN ] Angle/ListedForcesTest.Ifunc/32 27: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -27: [----------] 33 tests from Angle/ListedForcesTest (3 ms total) +27: [----------] 33 tests from Angle/ListedForcesTest (2 ms total) 27: 27: [----------] 18 tests from Dihedral/ListedForcesTest 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -233428,7 +233781,7 @@ 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 27: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) +27: [----------] 18 tests from Dihedral/ListedForcesTest (1 ms total) 27: 27: [----------] 12 tests from Polarize/ListedForcesTest 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -233455,7 +233808,7 @@ 27: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 27: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 27: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -27: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) +27: [----------] 12 tests from Polarize/ListedForcesTest (0 ms total) 27: 27: [----------] 18 tests from Restraints/ListedForcesTest 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -233539,7 +233892,7 @@ 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (0 ms total) 27: 27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -233563,9 +233916,9 @@ 27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 132 tests from 9 test suites ran. (13 ms total) +27: [==========] 132 tests from 9 test suites ran. (9 ms total) 27: [ PASSED ] 132 tests. -27/96 Test #27: ListedForcesTest ............................. Passed 0.21 sec +27/96 Test #27: ListedForcesTest ............................. Passed 0.19 sec test 28 Start 28: NbnxmTests @@ -233655,29 +234008,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -233847,29 +234200,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -233895,29 +234248,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -233943,29 +234296,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -234135,29 +234488,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -234183,41 +234536,41 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone @@ -234237,7 +234590,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom @@ -234251,75 +234604,75 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB @@ -234327,65 +234680,65 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support @@ -234746,10 +235099,10 @@ 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -28: [----------] 360 tests from Combinations/NbnxmKernelTest (447 ms total) +28: [----------] 360 tests from Combinations/NbnxmKernelTest (266 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 383 tests from 4 test suites ran. (447 ms total) +28: [==========] 383 tests from 4 test suites ran. (267 ms total) 28: [ PASSED ] 185 tests. 28: [ SKIPPED ] 198 tests, listed below: 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -234950,7 +235303,7 @@ 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28/96 Test #28: NbnxmTests ................................... Passed 0.72 sec +28/96 Test #28: NbnxmTests ................................... Passed 0.45 sec test 29 Start 29: NbnxmGpuTests @@ -234960,7 +235313,7 @@ 29: [==========] Running 0 tests from 0 test suites. 29: [==========] 0 tests from 0 test suites ran. (0 ms total) 29: [ PASSED ] 0 tests. -29/96 Test #29: NbnxmGpuTests ................................ Passed 0.21 sec +29/96 Test #29: NbnxmGpuTests ................................ Passed 0.20 sec test 30 Start 30: CommandLineUnitTests @@ -234976,7 +235329,7 @@ 30: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 30: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 30: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -30: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) +30: [----------] 3 tests from CommandLineHelpModuleTest (0 ms total) 30: 30: [----------] 7 tests from CommandLineHelpWriterTest 30: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -234993,7 +235346,7 @@ 30: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 30: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 30: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -30: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) +30: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) 30: 30: [----------] 6 tests from CommandLineModuleManagerTest 30: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -235104,17 +235457,17 @@ 30: Value is /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 30: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile -30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (1 ms) +30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (2 ms) +30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 30: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 30: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -30: [----------] 22 tests from ParseCommonArgsTest (5 ms total) +30: [----------] 22 tests from ParseCommonArgsTest (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 60 tests from 7 test suites ran. (10 ms total) +30: [==========] 60 tests from 7 test suites ran. (4 ms total) 30: [ PASSED ] 60 tests. -30/96 Test #30: CommandLineUnitTests ......................... Passed 0.20 sec +30/96 Test #30: CommandLineUnitTests ......................... Passed 0.18 sec test 31 Start 31: DomDecTests @@ -235150,7 +235503,7 @@ 31: [----------] Global test environment tear-down 31: [==========] 9 tests from 2 test suites ran. (0 ms total) 31: [ PASSED ] 9 tests. -31/96 Test #31: DomDecTests .................................. Passed 0.19 sec +31/96 Test #31: DomDecTests .................................. Passed 0.18 sec test 32 Start 32: DomDecMpiTests @@ -235173,7 +235526,7 @@ 32: [----------] Global test environment tear-down 32: [==========] 4 tests from 1 test suite ran. (0 ms total) 32: [ PASSED ] 4 tests. -32/96 Test #32: DomDecMpiTests ............................... Passed 0.31 sec +32/96 Test #32: DomDecMpiTests ............................... Passed 0.29 sec test 33 Start 33: EwaldUnitTests @@ -235199,7 +235552,7 @@ 33: 33: [----------] 108 tests from Pme_SplineAndSpreadTest 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -235217,7 +235570,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -235233,7 +235586,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -235247,11 +235600,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -235265,11 +235618,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -235283,11 +235636,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -235301,9 +235654,9 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline @@ -235355,11 +235708,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread @@ -235373,11 +235726,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread @@ -235391,7 +235744,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread @@ -235409,12 +235762,12 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) -33: [----------] 108 tests from Pme_SplineAndSpreadTest (81 ms total) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [----------] 108 tests from Pme_SplineAndSpreadTest (56 ms total) 33: 33: [----------] 64 tests from Pme_SolveTest 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235673,7 +236026,7 @@ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from Pme_SolveTest (9 ms total) +33: [----------] 64 tests from Pme_SolveTest (6 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235804,7 +236157,7 @@ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) +33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -235935,7 +236288,7 @@ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (5 ms total) +33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (3 ms total) 33: 33: [----------] 64 tests from PmeDiffEps_SolveTest 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236194,7 +236547,7 @@ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from PmeDiffEps_SolveTest (8 ms total) +33: [----------] 64 tests from PmeDiffEps_SolveTest (5 ms total) 33: 33: [----------] 72 tests from Pme_GatherTest 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -236341,7 +236694,7 @@ 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -33: [----------] 72 tests from Pme_GatherTest (11 ms total) +33: [----------] 72 tests from Pme_GatherTest (6 ms total) 33: 33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -236351,64 +236704,64 @@ 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) +33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (0 ms) 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 33: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 33: 33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) -33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (34 ms total) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) +33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (16 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 407 tests from 9 test suites ran. (155 ms total) +33: [==========] 407 tests from 9 test suites ran. (98 ms total) 33: [ PASSED ] 311 tests. 33: [ SKIPPED ] 96 tests, listed below: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236507,7 +236860,7 @@ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -33/96 Test #33: EwaldUnitTests ............................... Passed 0.37 sec +33/96 Test #33: EwaldUnitTests ............................... Passed 0.30 sec test 34 Start 34: FFTUnitTests @@ -236518,15 +236871,15 @@ 34: [----------] Global test environment set-up. 34: [----------] 2 tests from ManyFFTTest 34: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (3 ms) +34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (2 ms) 34: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (16 ms) -34: [----------] 2 tests from ManyFFTTest (20 ms total) +34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (9 ms) +34: [----------] 2 tests from ManyFFTTest (12 ms total) 34: 34: [----------] 1 test from FFTTest 34: [ RUN ] FFTTest.Real2DLength18_15Test -34: [ OK ] FFTTest.Real2DLength18_15Test (4 ms) -34: [----------] 1 test from FFTTest (4 ms total) +34: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) +34: [----------] 1 test from FFTTest (2 ms total) 34: 34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -236536,9 +236889,9 @@ 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -236546,10 +236899,10 @@ 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (6 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (5 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (9 ms) -34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (23 ms total) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (6 ms) +34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (16 ms total) 34: 34: [----------] 2 tests from Works/ParameterizedFFTTest3D 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 @@ -236559,9 +236912,9 @@ 34: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 15 tests from 4 test suites ran. (50 ms total) +34: [==========] 15 tests from 4 test suites ran. (33 ms total) 34: [ PASSED ] 15 tests. -34/96 Test #34: FFTUnitTests ................................. Passed 0.27 sec +34/96 Test #34: FFTUnitTests ................................. Passed 0.23 sec test 35 Start 35: GpuUtilsUnitTests @@ -236773,7 +237126,7 @@ 35: [----------] Global test environment tear-down 35: [==========] 67 tests from 22 test suites ran. (0 ms total) 35: [ PASSED ] 67 tests. -35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.21 sec +35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.20 sec test 36 Start 36: HardwareUnitTests @@ -236784,19 +237137,19 @@ 36: [----------] Global test environment set-up. 36: [----------] 1 test from CpuInfoTest 36: [ RUN ] CpuInfoTest.SupportLevel -36: [ OK ] CpuInfoTest.SupportLevel (1 ms) -36: [----------] 1 test from CpuInfoTest (1 ms total) +36: [ OK ] CpuInfoTest.SupportLevel (8 ms) +36: [----------] 1 test from CpuInfoTest (8 ms total) 36: 36: [----------] 4 tests from HardwareTopologyTest 36: [ RUN ] HardwareTopologyTest.Execute -36: [ OK ] HardwareTopologyTest.Execute (14 ms) +36: [ OK ] HardwareTopologyTest.Execute (15 ms) 36: [ RUN ] HardwareTopologyTest.HwlocExecute -36: [ OK ] HardwareTopologyTest.HwlocExecute (16 ms) +36: [ OK ] HardwareTopologyTest.HwlocExecute (11 ms) 36: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (16 ms) +36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (12 ms) 36: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (13 ms) -36: [----------] 4 tests from HardwareTopologyTest (60 ms total) +36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (11 ms) +36: [----------] 4 tests from HardwareTopologyTest (50 ms total) 36: 36: [----------] 1 test from DevicesManagerTest 36: [ RUN ] DevicesManagerTest.Serialization @@ -236820,11 +237173,11 @@ 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (1 ms total) 36: 36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -236833,14 +237186,14 @@ 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (1 ms total) 36: 36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) +36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (0 ms total) 36: 36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -236849,8 +237202,8 @@ 36: 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) +36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (0 ms total) 36: 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 36: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -236858,12 +237211,12 @@ 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 10 test suites ran. (72 ms total) +36: [==========] 22 tests from 10 test suites ran. (66 ms total) 36: [ PASSED ] 22 tests. 36: 36: YOU HAVE 1 DISABLED TEST 36: -36/96 Test #36: HardwareUnitTests ............................ Passed 0.26 sec +36/96 Test #36: HardwareUnitTests ............................ Passed 0.24 sec test 37 Start 37: MathUnitTests @@ -236981,9 +237334,9 @@ 37: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 37: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (13 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (18 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -236992,7 +237345,7 @@ 37: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 37: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -37: [----------] 14 tests from DensitySimilarityTest (38 ms total) +37: [----------] 14 tests from DensitySimilarityTest (29 ms total) 37: 37: [----------] 6 tests from StructureSimilarityTest 37: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -237071,7 +237424,7 @@ 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 37: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -37: [----------] 21 tests from FunctionTest (1 ms total) +37: [----------] 21 tests from FunctionTest (0 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 37: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -237652,9 +238005,9 @@ 37: [----------] 41 tests from RVecTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 328 tests from 41 test suites ran. (42 ms total) +37: [==========] 328 tests from 41 test suites ran. (31 ms total) 37: [ PASSED ] 328 tests. -37/96 Test #37: MathUnitTests ................................ Passed 0.24 sec +37/96 Test #37: MathUnitTests ................................ Passed 0.21 sec test 38 Start 38: MdrunUtilityUnitTests @@ -237711,12 +238064,12 @@ 38: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 38: NOTE: Affinity setting for 1/2 threads failed. 38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -38: [----------] 17 tests from ThreadAffinityTest (2 ms total) +38: [----------] 17 tests from ThreadAffinityTest (1 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 21 tests from 2 test suites ran. (2 ms total) +38: [==========] 21 tests from 2 test suites ran. (1 ms total) 38: [ PASSED ] 21 tests. -38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.19 sec +38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.18 sec test 39 Start 39: MdrunUtilityMpiUnitTests @@ -237755,12 +238108,12 @@ 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (1 ms total) +39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 13 tests from 2 test suites ran. (3 ms total) +39: [==========] 13 tests from 2 test suites ran. (1 ms total) 39: [ PASSED ] 13 tests. -39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.28 sec +39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.25 sec test 40 Start 40: MDSpanTests @@ -237857,7 +238210,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 32 tests from 7 test suites ran. (0 ms total) 40: [ PASSED ] 32 tests. -40/96 Test #40: MDSpanTests .................................. Passed 0.20 sec +40/96 Test #40: MDSpanTests .................................. Passed 0.18 sec test 41 Start 41: MdtypesUnitTest @@ -237890,10 +238243,10 @@ 41: 41: [----------] 2 tests from CheckpointDataTest 41: [ RUN ] CheckpointDataTest.SingleDataTest -41: [ OK ] CheckpointDataTest.SingleDataTest (15 ms) +41: [ OK ] CheckpointDataTest.SingleDataTest (13 ms) 41: [ RUN ] CheckpointDataTest.MultiDataTest -41: [ OK ] CheckpointDataTest.MultiDataTest (90 ms) -41: [----------] 2 tests from CheckpointDataTest (106 ms total) +41: [ OK ] CheckpointDataTest.MultiDataTest (86 ms) +41: [----------] 2 tests from CheckpointDataTest (100 ms total) 41: 41: [----------] 7 tests from ForceBuffers 41: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -238046,7 +238399,7 @@ 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -41: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) +41: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) 41: 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -238082,9 +238435,9 @@ 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 97 tests from 7 test suites ran. (107 ms total) +41: [==========] 97 tests from 7 test suites ran. (101 ms total) 41: [ PASSED ] 97 tests. -41/96 Test #41: MdtypesUnitTest .............................. Passed 0.30 sec +41/96 Test #41: MdtypesUnitTest .............................. Passed 0.28 sec test 42 Start 42: OnlineHelpUnitTests @@ -238152,7 +238505,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 22 tests from 4 test suites ran. (1 ms total) 42: [ PASSED ] 22 tests. -42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.19 sec +42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.18 sec test 43 Start 43: OptionsUnitTests @@ -238440,9 +238793,9 @@ 43: [----------] 7 tests from TreeValueSupportTest (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 112 tests from 18 test suites ran. (3 ms total) +43: [==========] 112 tests from 18 test suites ran. (1 ms total) 43: [ PASSED ] 112 tests. -43/96 Test #43: OptionsUnitTests ............................. Passed 0.20 sec +43/96 Test #43: OptionsUnitTests ............................. Passed 0.18 sec test 44 Start 44: PbcutilUnitTest @@ -238538,12 +238891,12 @@ 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (3 ms total) +44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 37 tests from 5 test suites ran. (4 ms total) +44: [==========] 37 tests from 5 test suites ran. (2 ms total) 44: [ PASSED ] 37 tests. -44/96 Test #44: PbcutilUnitTest .............................. Passed 0.20 sec +44/96 Test #44: PbcutilUnitTest .............................. Passed 0.18 sec test 45 Start 45: RandomUnitTests @@ -238671,9 +239024,9 @@ 45: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 44 tests from 10 test suites ran. (2 ms total) +45: [==========] 44 tests from 10 test suites ran. (1 ms total) 45: [ PASSED ] 44 tests. -45/96 Test #45: RandomUnitTests .............................. Passed 0.20 sec +45/96 Test #45: RandomUnitTests .............................. Passed 0.18 sec test 46 Start 46: RestraintTests @@ -238690,7 +239043,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 1 test from 1 test suite ran. (0 ms total) 46: [ PASSED ] 1 test. -46/96 Test #46: RestraintTests ............................... Passed 0.19 sec +46/96 Test #46: RestraintTests ............................... Passed 0.17 sec test 47 Start 47: TableUnitTests @@ -238705,7 +239058,7 @@ 47: [ RUN ] SplineTableTest/0.Sinc 47: [ OK ] SplineTableTest/0.Sinc (0 ms) 47: [ RUN ] SplineTableTest/0.LJ12 -47: [ OK ] SplineTableTest/0.LJ12 (5 ms) +47: [ OK ] SplineTableTest/0.LJ12 (4 ms) 47: [ RUN ] SplineTableTest/0.PmeCorrection 47: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 47: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -238713,14 +239066,14 @@ 47: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/0.TwoFunctions -47: [ OK ] SplineTableTest/0.TwoFunctions (10 ms) +47: [ OK ] SplineTableTest/0.TwoFunctions (7 ms) 47: [ RUN ] SplineTableTest/0.ThreeFunctions -47: [ OK ] SplineTableTest/0.ThreeFunctions (11 ms) +47: [ OK ] SplineTableTest/0.ThreeFunctions (8 ms) 47: [ RUN ] SplineTableTest/0.Simd -47: [ OK ] SplineTableTest/0.Simd (2 ms) +47: [ OK ] SplineTableTest/0.Simd (1 ms) 47: [ RUN ] SplineTableTest/0.SimdTwoFunctions -47: [ OK ] SplineTableTest/0.SimdTwoFunctions (9 ms) -47: [----------] 10 tests from SplineTableTest/0 (41 ms total) +47: [ OK ] SplineTableTest/0.SimdTwoFunctions (7 ms) +47: [----------] 10 tests from SplineTableTest/0 (30 ms total) 47: 47: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 47: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -238742,13 +239095,13 @@ 47: [ RUN ] SplineTableTest/1.Simd 47: [ OK ] SplineTableTest/1.Simd (0 ms) 47: [ RUN ] SplineTableTest/1.SimdTwoFunctions -47: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -47: [----------] 10 tests from SplineTableTest/1 (7 ms total) +47: [ OK ] SplineTableTest/1.SimdTwoFunctions (0 ms) +47: [----------] 10 tests from SplineTableTest/1 (5 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 20 tests from 2 test suites ran. (49 ms total) +47: [==========] 20 tests from 2 test suites ran. (35 ms total) 47: [ PASSED ] 20 tests. -47/96 Test #47: TableUnitTests ............................... Passed 0.28 sec +47/96 Test #47: TableUnitTests ............................... Passed 0.21 sec test 48 Start 48: TaskAssignmentUnitTests @@ -238772,7 +239125,7 @@ 48: [----------] Global test environment tear-down 48: [==========] 3 tests from 2 test suites ran. (0 ms total) 48: [ PASSED ] 3 tests. -48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.19 sec +48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.18 sec test 49 Start 49: GmxTimingTests @@ -238799,7 +239152,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 6 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 6 tests. -49/96 Test #49: GmxTimingTests ............................... Passed 0.19 sec +49/96 Test #49: GmxTimingTests ............................... Passed 0.18 sec test 50 Start 50: TopologyTest @@ -238853,7 +239206,7 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +50: [ OK ] IndexTest.AnalyseWorksDefaultGroups (1 ms) 50: [ RUN ] IndexTest.WriteIndexWorks 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -238925,7 +239278,7 @@ 50: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 50: [ RUN ] StringTableTest.CanCopyToLegacyTable 50: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -50: [----------] 13 tests from StringTableTest (1 ms total) +50: [----------] 13 tests from StringTableTest (0 ms total) 50: 50: [----------] 6 tests from LegacySymtabTest 50: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -239172,15 +239525,15 @@ 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (10 ms total) +50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (3 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 153 tests from 10 test suites ran. (18 ms total) +50: [==========] 153 tests from 10 test suites ran. (10 ms total) 50: [ PASSED ] 153 tests. 50: 50: YOU HAVE 1 DISABLED TEST 50: -50/96 Test #50: TopologyTest ................................. Passed 0.21 sec +50/96 Test #50: TopologyTest ................................. Passed 0.19 sec test 51 Start 51: PullTest @@ -239215,7 +239568,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 10 tests from 1 test suite ran. (0 ms total) 51: [ PASSED ] 10 tests. -51/96 Test #51: PullTest ..................................... Passed 0.19 sec +51/96 Test #51: PullTest ..................................... Passed 0.18 sec test 52 Start 52: SimdUnitTests @@ -239604,7 +239957,7 @@ 52: 52: [----------] 56 tests from SimdMathTest 52: [ RUN ] SimdMathTest.generateTestPointsFloat -52: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) +52: [ OK ] SimdMathTest.generateTestPointsFloat (1 ms) 52: [ RUN ] SimdMathTest.copysign 52: [ OK ] SimdMathTest.copysign (0 ms) 52: [ RUN ] SimdMathTest.invsqrt @@ -239715,7 +240068,7 @@ 52: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 52: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -52: [----------] 56 tests from SimdMathTest (16 ms total) +52: [----------] 56 tests from SimdMathTest (12 ms total) 52: 52: [----------] 1 test from EmptyArrayRefTest 52: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -239867,9 +240220,9 @@ 52: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 288 tests from 22 test suites ran. (17 ms total) +52: [==========] 288 tests from 22 test suites ran. (13 ms total) 52: [ PASSED ] 288 tests. -52/96 Test #52: SimdUnitTests ................................ Passed 0.24 sec +52/96 Test #52: SimdUnitTests ................................ Passed 0.19 sec test 53 Start 53: CompatibilityHelpersTests @@ -239917,7 +240270,7 @@ 53: [----------] Global test environment tear-down 53: [==========] 9 tests from 6 test suites ran. (0 ms total) 53: [ PASSED ] 9 tests. -53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.37 sec +53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.18 sec test 54 Start 54: GmxAnaTest @@ -239958,7 +240311,7 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithAll (598 ms) +54: [ OK ] GmxChiTest.gmxchiWorksWithAll (298 ms) 54: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 54: Analyzing from residue 2 to residue 6 54: 5 residues with dihedrals found @@ -239973,8 +240326,8 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (367 ms) -54: [----------] 2 tests from GmxChiTest (1018 ms total) +54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (135 ms) +54: [----------] 2 tests from GmxChiTest (474 ms total) 54: 54: [----------] 10 tests from MindistTest 54: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -239988,7 +240341,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) +54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (2 ms) 54: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240024,7 +240377,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistPicksUpContacts (138 ms) +54: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 54: [ RUN ] MindistTest.ngWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240049,7 +240402,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.groupWorks (387 ms) +54: [ OK ] MindistTest.groupWorks (1 ms) 54: [ RUN ] MindistTest.maxDistWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240073,7 +240426,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.noPbcWorks (195 ms) +54: [ OK ] MindistTest.noPbcWorks (0 ms) 54: [ RUN ] MindistTest.resPerTimeWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240085,7 +240438,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.resPerTimeWorks (1 ms) +54: [ OK ] MindistTest.resPerTimeWorks (0 ms) 54: [ RUN ] MindistTest.matrixWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240098,7 +240451,7 @@ 54: Selected 5: 'atoms123' 54: Special case: making distance matrix between all atoms in group atoms123 54: [ OK ] MindistTest.matrixWorks (0 ms) -54: [----------] 10 tests from MindistTest (729 ms total) +54: [----------] 10 tests from MindistTest (7 ms total) 54: 54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -240108,7 +240461,7 @@ 54: Select a group: trr version: GMX_trn_file (single precision) 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240131,7 +240484,7 @@ 54: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 54: Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240145,7 +240498,7 @@ 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240168,7 +240521,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240191,7 +240544,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240215,7 +240568,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240239,7 +240592,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240262,7 +240615,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240285,13 +240638,13 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (16 ms total) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (0 ms) +54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (8 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 31 tests from 4 test suites ran. (1765 ms total) +54: [==========] 31 tests from 4 test suites ran. (490 ms total) 54: [ PASSED ] 31 tests. -54/96 Test #54: GmxAnaTest ................................... Passed 1.96 sec +54/96 Test #54: GmxAnaTest ................................... Passed 0.68 sec test 55 Start 55: GmxPreprocessTests @@ -240307,7 +240660,7 @@ 55: 55: [----------] 4 tests from GenconfTest 55: [ RUN ] GenconfTest.nbox_Works -55: [ OK ] GenconfTest.nbox_Works (1 ms) +55: [ OK ] GenconfTest.nbox_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_norenumber_Works 55: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_dist_Works @@ -240326,7 +240679,7 @@ 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -55: [----------] 4 tests from GenconfTest (2 ms total) +55: [----------] 4 tests from GenconfTest (1 ms total) 55: 55: [----------] 2 tests from GenionTest 55: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -240376,7 +240729,7 @@ 55: Replacing solvent molecule 155 (atom 465) with CL 55: Replacing solvent molecule 99 (atom 297) with CL 55: -55: Setting the LD random seed to -1311629 +55: Setting the LD random seed to -805308429 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240396,7 +240749,7 @@ 55: Will try to add 4 NA ions and 4 CL ions. 55: Select a continuous group of solvent molecules 55: Selected 1: 'Water' -55: [ OK ] GenionTest.HighConcentrationIonPlacement (418 ms) +55: [ OK ] GenionTest.HighConcentrationIonPlacement (203 ms) 55: [ RUN ] GenionTest.NoIonPlacement 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -240428,7 +240781,7 @@ 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 55: No ions to add, will just copy input configuration. -55: Setting the LD random seed to 1069428724 +55: Setting the LD random seed to 1868001023 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240445,8 +240798,8 @@ 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GenionTest.NoIonPlacement (406 ms) -55: [----------] 2 tests from GenionTest (824 ms total) +55: [ OK ] GenionTest.NoIonPlacement (184 ms) +55: [----------] 2 tests from GenionTest (387 ms total) 55: 55: [----------] 1 test from GenRestrTest 55: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -240464,8 +240817,8 @@ 55: Group 9 ( SideChain-H) has 35 elements 55: Select a group: Select group to position restrain 55: Selected 3: 'C-alpha' -55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -55: [----------] 1 test from GenRestrTest (1 ms total) +55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) +55: [----------] 1 test from GenRestrTest (0 ms total) 55: 55: [----------] 9 tests from PreprocessingAtomTypesTest 55: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -240534,7 +240887,7 @@ 55: 55: There were 2 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -55: Setting the LD random seed to -1210587201 +55: Setting the LD random seed to -1078342723 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240542,7 +240895,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -14974987 +55: Setting gen_seed to -347661 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240558,7 +240911,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (40 ms) +55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) 55: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -240588,7 +240941,7 @@ 55: 55: 55: There were 3 NOTEs -55: Setting the LD random seed to -12556 +55: Setting the LD random seed to -1922040833 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240596,7 +240949,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -1476530225 +55: Setting gen_seed to 2074701751 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240612,10 +240965,10 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) +55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (1 ms) 55: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 55: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (0 ms) -55: [----------] 3 tests from GromppDirectiveTest (43 ms total) +55: [----------] 3 tests from GromppDirectiveTest (4 ms total) 55: 55: [----------] 6 tests from InsertMoleculesTest 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -240788,7 +241141,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 55: 55: Output configuration contains 632 atoms in 212 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (1 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 55: Initialising inter-atomic distances... 55: @@ -240825,7 +241178,7 @@ 55: 55: Output configuration contains 6 atoms in 3 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -55: [----------] 6 tests from InsertMoleculesTest (7 ms total) +55: [----------] 6 tests from InsertMoleculesTest (4 ms total) 55: 55: [----------] 3 tests from MassRepartitioning 55: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -240858,7 +241211,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) +55: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 55: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 55: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (0 ms) 55: [ RUN ] GetIrTest.AcceptsKeyWithoutValue @@ -240911,7 +241264,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) +55: [ OK ] GetIrTest.MtsCheckNstenergy (0 ms) 55: [ RUN ] GetIrTest.MtsCheckNstpcouple 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -240973,7 +241326,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) +55: [ OK ] GetIrTest.MtsCheckSDNotSupported (0 ms) 55: [ RUN ] GetIrTest.AcceptsElectricField 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: @@ -241012,7 +241365,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsMimic (2 ms) +55: [ OK ] GetIrTest.AcceptsMimic (1 ms) 55: [ RUN ] GetIrTest.AcceptsTransformationCoord 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -241026,7 +241379,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) +55: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) 55: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -241075,13 +241428,13 @@ 55: 55: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (0 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (94 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (0 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -241091,7 +241444,7 @@ 55: potentials. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (99 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (0 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -241118,7 +241471,7 @@ 55: simulation after 100001 steps. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (0 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -241127,12 +241480,12 @@ 55: simulation after 100001 steps. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (0 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -55: [----------] 35 tests from GetIrTest (240 ms total) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (0 ms) +55: [----------] 35 tests from GetIrTest (34 ms total) 55: 55: [----------] 6 tests from SolvateTest 55: [ RUN ] SolvateTest.cs_box_Works @@ -241175,7 +241528,7 @@ 55: Density : 1056.36 (g/l) 55: Number of solvent molecules: 47 55: -55: [ OK ] SolvateTest.cs_box_Works (2 ms) +55: [ OK ] SolvateTest.cs_box_Works (1 ms) 55: [ RUN ] SolvateTest.cs_cp_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241218,7 +241571,7 @@ 55: Density : 974.777 (g/l) 55: Number of solvent molecules: 886 55: -55: [ OK ] SolvateTest.cs_cp_Works (11 ms) +55: [ OK ] SolvateTest.cs_cp_Works (8 ms) 55: [ RUN ] SolvateTest.cs_cp_p_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241263,7 +241616,7 @@ 55: 55: Processing topology 55: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -55: [ OK ] SolvateTest.cs_cp_p_Works (186 ms) +55: [ OK ] SolvateTest.cs_cp_p_Works (10 ms) 55: [ RUN ] SolvateTest.shell_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241307,7 +241660,7 @@ 55: Density : 279.3 (g/l) 55: Number of solvent molecules: 252 55: -55: [ OK ] SolvateTest.shell_Works (7 ms) +55: [ OK ] SolvateTest.shell_Works (5 ms) 55: [ RUN ] SolvateTest.update_Topology_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241354,7 +241707,7 @@ 55: Processing topology 55: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 55: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -55: [ OK ] SolvateTest.update_Topology_Works (121 ms) +55: [ OK ] SolvateTest.update_Topology_Works (35 ms) 55: [ RUN ] SolvateTest.cs_pdb_big_box_Works 55: Reading solvent configuration 55: @@ -241395,8 +241748,8 @@ 55: Density : 826.409 (g/l) 55: Number of solvent molecules: 221 55: -55: [ OK ] SolvateTest.cs_pdb_big_box_Works (7 ms) -55: [----------] 6 tests from SolvateTest (337 ms total) +55: [ OK ] SolvateTest.cs_pdb_big_box_Works (3 ms) +55: [----------] 6 tests from SolvateTest (65 ms total) 55: 55: [----------] 1 test from TopDirTests 55: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -241674,7 +242027,7 @@ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (1 ms total) +55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (0 ms total) 55: 55: [----------] 45 tests from SinglePeptideFragments/EditconfTest 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 @@ -241682,7 +242035,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (4 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241706,7 +242059,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241730,7 +242083,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 55: 55: Select a group for output: @@ -241760,7 +242113,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 55: 55: Select a group for output: @@ -241780,7 +242133,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 55: 55: Select a group for output: @@ -241790,7 +242143,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 55: 55: Select a group for output: @@ -241810,7 +242163,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 55: 55: Select a group for output: @@ -241859,7 +242212,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241885,7 +242238,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241977,7 +242330,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242037,7 +242390,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242174,7 +242527,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242212,7 +242565,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242231,7 +242584,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242269,7 +242622,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242289,7 +242642,7 @@ 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? 55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (84 ms total) +55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (76 ms total) 55: 55: [----------] 16 tests from CorrectVelocity/MaxwellTest 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -242324,7 +242677,7 @@ 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -55: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +55: [----------] 16 tests from CorrectVelocity/MaxwellTest (5 ms total) 55: 55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 @@ -242352,7 +242705,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 293208055 +55: Setting the LD random seed to -341967073 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242360,7 +242713,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 1053616127 +55: Setting gen_seed to -608866434 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242376,7 +242729,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (3 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242398,7 +242751,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -809193 +55: Setting the LD random seed to -1207964674 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242406,7 +242759,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -268737057 +55: Setting gen_seed to -38146179 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242422,7 +242775,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (3 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (1 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242444,7 +242797,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1208016899 +55: Setting the LD random seed to -139012627 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242452,7 +242805,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 2144960462 +55: Setting gen_seed to -42008589 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242490,7 +242843,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1078986017 +55: Setting the LD random seed to -272630401 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242498,7 +242851,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -612892882 +55: Setting gen_seed to -1927438441 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242526,7 +242879,7 @@ 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (3 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 @@ -242556,7 +242909,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -16794639 +55: Setting the LD random seed to -139461636 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242564,7 +242917,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -805868310 +55: Setting gen_seed to -852114 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242580,7 +242933,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (1 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242602,7 +242955,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1275230241 +55: Setting the LD random seed to -1518372113 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242610,7 +242963,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -59835015 +55: Setting gen_seed to -151019553 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242626,7 +242979,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (7 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (1 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 @@ -242654,7 +243007,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -402686105 +55: Setting the LD random seed to -562108422 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242662,7 +243015,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 332523965 +55: Setting gen_seed to 1568636411 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242678,13 +243031,13 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (5 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (1 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (0 ms) -55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (33 ms total) +55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (15 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 260 tests from 16 test suites ran. (1587 ms total) +55: [==========] 260 tests from 16 test suites ran. (597 ms total) 55: [ PASSED ] 220 tests. 55: [ SKIPPED ] 40 tests, listed below: 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -242727,7 +243080,7 @@ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -55/96 Test #55: GmxPreprocessTests ........................... Passed 1.79 sec +55/96 Test #55: GmxPreprocessTests ........................... Passed 0.79 sec test 56 Start 56: Pdb2gmx1Test @@ -242816,7 +243169,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242899,7 +243252,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242978,7 +243331,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243059,7 +243412,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (11 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243142,7 +243495,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (32 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243225,7 +243578,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243311,7 +243664,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (13 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243393,7 +243746,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243477,7 +243830,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (11 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243563,7 +243916,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243643,7 +243996,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (11 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243805,7 +244158,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243886,7 +244239,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (11 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243969,7 +244322,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (30 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244052,7 +244405,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244138,7 +244491,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (13 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244220,7 +244573,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244304,7 +244657,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (11 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244390,7 +244743,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244470,7 +244823,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244553,7 +244906,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (12 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244632,7 +244985,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (11 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244713,7 +245066,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (10 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244796,7 +245149,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (90 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (30 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244879,7 +245232,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (12 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244965,7 +245318,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (49 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (13 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245047,7 +245400,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (12 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245131,7 +245484,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (11 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245217,13 +245570,13 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) -56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (786 ms total) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) +56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (499 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 30 tests from 1 test suite ran. (786 ms total) +56: [==========] 30 tests from 1 test suite ran. (499 ms total) 56: [ PASSED ] 30 tests. -56/96 Test #56: Pdb2gmx1Test ................................. Passed 0.98 sec +56/96 Test #56: Pdb2gmx1Test ................................. Passed 0.69 sec test 57 Start 57: Pdb2gmx2Test @@ -245448,7 +245801,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245667,7 +246020,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245882,7 +246235,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246099,7 +246452,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246318,7 +246671,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (28 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246537,7 +246890,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (13 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246759,7 +247112,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246977,7 +247330,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247197,7 +247550,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247419,7 +247772,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (26 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247635,7 +247988,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247854,7 +248207,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248069,7 +248422,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (13 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248286,7 +248639,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (12 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248505,7 +248858,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (34 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248724,7 +249077,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248946,7 +249299,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249164,7 +249517,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249384,7 +249737,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249606,8 +249959,8 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) -57: [----------] 20 tests from G43a1/Pdb2gmxTest (498 ms total) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) +57: [----------] 20 tests from G43a1/Pdb2gmxTest (337 ms total) 57: 57: [----------] 20 tests from G53a6/Pdb2gmxTest 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -249835,7 +250188,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (14 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250064,7 +250417,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250289,7 +250642,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250516,7 +250869,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250745,7 +251098,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (28 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250974,7 +251327,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251206,7 +251559,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251434,7 +251787,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251664,7 +252017,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251896,7 +252249,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (28 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252122,7 +252475,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252351,7 +252704,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (15 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252576,7 +252929,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252803,7 +253156,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253032,7 +253385,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253261,7 +253614,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253493,7 +253846,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253721,7 +254074,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253951,7 +254304,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -254183,13 +254536,13 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) -57: [----------] 20 tests from G53a6/Pdb2gmxTest (526 ms total) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (27 ms) +57: [----------] 20 tests from G53a6/Pdb2gmxTest (357 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 40 tests from 2 test suites ran. (1025 ms total) +57: [==========] 40 tests from 2 test suites ran. (695 ms total) 57: [ PASSED ] 40 tests. -57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.21 sec +57/96 Test #57: Pdb2gmx2Test ................................. Passed 0.87 sec test 58 Start 58: Pdb2gmx3Test @@ -254289,7 +254642,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (79 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254383,7 +254736,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254473,7 +254826,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254565,7 +254918,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254659,7 +255012,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254753,7 +255106,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254850,7 +255203,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254943,7 +255296,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -255038,7 +255391,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -255135,8 +255488,8 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) -58: [----------] 10 tests from Amber/Pdb2gmxTest (317 ms total) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +58: [----------] 10 tests from Amber/Pdb2gmxTest (284 ms total) 58: 58: [----------] 1 test from AmberTip4p/Pdb2gmxTest 58: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -255214,8 +255567,8 @@ 58: The Amber99sb-ildn force field and the tip4p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (13 ms) -58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (13 ms total) +58: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (7 ms) +58: [----------] 1 test from AmberTip4p/Pdb2gmxTest (7 ms total) 58: 58: [----------] 12 tests from Charmm/Pdb2gmxTest 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -255315,7 +255668,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255416,7 +255769,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (14 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255513,7 +255866,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (14 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255612,7 +255965,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (13 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255713,7 +256066,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (34 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255800,7 +256153,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (8 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255901,7 +256254,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256005,7 +256358,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256105,7 +256458,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256207,7 +256560,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256311,7 +256664,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256401,8 +256754,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) -58: [----------] 12 tests from Charmm/Pdb2gmxTest (321 ms total) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms) +58: [----------] 12 tests from Charmm/Pdb2gmxTest (216 ms total) 58: 58: [----------] 8 tests from ChainSep/Pdb2gmxTest 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -256516,7 +256869,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (14 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256710,7 +257063,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (20 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (12 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256822,7 +257175,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257016,7 +257369,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (13 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257134,7 +257487,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (14 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257372,7 +257725,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (14 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257478,7 +257831,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (13 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257629,8 +257982,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) -58: [----------] 8 tests from ChainSep/Pdb2gmxTest (168 ms total) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (12 ms) +58: [----------] 8 tests from ChainSep/Pdb2gmxTest (112 ms total) 58: 58: [----------] 4 tests from ChainChanges/Pdb2gmxTest 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -257774,7 +258127,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (9 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257916,7 +258269,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258058,7 +258411,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (8 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258200,8 +258553,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) -58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (61 ms total) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (9 ms) +58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (37 ms total) 58: 58: [----------] 4 tests from Cyclic/Pdb2gmxTest 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -258458,7 +258811,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (172 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (123 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258545,7 +258898,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (42 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (31 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258725,7 +259078,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (251 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (182 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258812,13 +259165,13 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (44 ms) -58: [----------] 4 tests from Cyclic/Pdb2gmxTest (511 ms total) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (33 ms) +58: [----------] 4 tests from Cyclic/Pdb2gmxTest (372 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 39 tests from 6 test suites ran. (1393 ms total) +58: [==========] 39 tests from 6 test suites ran. (1029 ms total) 58: [ PASSED ] 39 tests. -58/96 Test #58: Pdb2gmx3Test ................................. Passed 1.59 sec +58/96 Test #58: Pdb2gmx3Test ................................. Passed 1.21 sec test 59 Start 59: CorrelationsTest @@ -258829,26 +259182,26 @@ 59: [----------] Global test environment set-up. 59: [----------] 10 tests from AutocorrTest 59: [ RUN ] AutocorrTest.EacNormal -59: [ OK ] AutocorrTest.EacNormal (18 ms) +59: [ OK ] AutocorrTest.EacNormal (24 ms) 59: [ RUN ] AutocorrTest.EacNoNormalize -59: [ OK ] AutocorrTest.EacNoNormalize (7 ms) +59: [ OK ] AutocorrTest.EacNoNormalize (19 ms) 59: [ RUN ] AutocorrTest.EacCos -59: [ OK ] AutocorrTest.EacCos (16 ms) +59: [ OK ] AutocorrTest.EacCos (29 ms) 59: [ RUN ] AutocorrTest.EacVector -59: [ OK ] AutocorrTest.EacVector (27 ms) +59: [ OK ] AutocorrTest.EacVector (48 ms) 59: [ RUN ] AutocorrTest.EacRcross 59: [ OK ] AutocorrTest.EacRcross (0 ms) 59: [ RUN ] AutocorrTest.EacP0 -59: [ OK ] AutocorrTest.EacP0 (31 ms) +59: [ OK ] AutocorrTest.EacP0 (47 ms) 59: [ RUN ] AutocorrTest.EacP1 -59: [ OK ] AutocorrTest.EacP1 (29 ms) +59: [ OK ] AutocorrTest.EacP1 (47 ms) 59: [ RUN ] AutocorrTest.EacP2 -59: [ OK ] AutocorrTest.EacP2 (46 ms) +59: [ OK ] AutocorrTest.EacP2 (90 ms) 59: [ RUN ] AutocorrTest.EacP3 59: [ OK ] AutocorrTest.EacP3 (1 ms) 59: [ RUN ] AutocorrTest.EacP4 -59: [ OK ] AutocorrTest.EacP4 (29 ms) -59: [----------] 10 tests from AutocorrTest (213 ms total) +59: [ OK ] AutocorrTest.EacP4 (42 ms) +59: [----------] 10 tests from AutocorrTest (352 ms total) 59: 59: [----------] 10 tests from ExpfitTest 59: [ RUN ] ExpfitTest.EffnEXP1 @@ -258856,22 +259209,22 @@ 59: [ RUN ] ExpfitTest.EffnEXP2 59: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 59: [ RUN ] ExpfitTest.EffnEXPEXP -59: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) +59: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 59: [ RUN ] ExpfitTest.EffnEXP5 -59: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +59: [ OK ] ExpfitTest.EffnEXP5 (1 ms) 59: [ RUN ] ExpfitTest.EffnEXP7 59: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 59: [ RUN ] ExpfitTest.EffnEXP9 -59: [ OK ] ExpfitTest.EffnEXP9 (8 ms) +59: [ OK ] ExpfitTest.EffnEXP9 (5 ms) 59: [ RUN ] ExpfitTest.EffnERF 59: [ OK ] ExpfitTest.EffnERF (1 ms) 59: [ RUN ] ExpfitTest.EffnERREST -59: [ OK ] ExpfitTest.EffnERREST (1 ms) +59: [ OK ] ExpfitTest.EffnERREST (0 ms) 59: [ RUN ] ExpfitTest.EffnVAC -59: [ OK ] ExpfitTest.EffnVAC (4 ms) +59: [ OK ] ExpfitTest.EffnVAC (2 ms) 59: [ RUN ] ExpfitTest.EffnPRES -59: [ OK ] ExpfitTest.EffnPRES (7 ms) -59: [----------] 10 tests from ExpfitTest (31 ms total) +59: [ OK ] ExpfitTest.EffnPRES (5 ms) +59: [----------] 10 tests from ExpfitTest (19 ms total) 59: 59: [----------] 1 test from ManyAutocorrelationTest 59: [ RUN ] ManyAutocorrelationTest.Empty @@ -258879,9 +259232,9 @@ 59: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 21 tests from 3 test suites ran. (247 ms total) +59: [==========] 21 tests from 3 test suites ran. (375 ms total) 59: [ PASSED ] 21 tests. -59/96 Test #59: CorrelationsTest ............................. Passed 0.44 sec +59/96 Test #59: CorrelationsTest ............................. Passed 0.56 sec test 60 Start 60: AnalysisDataUnitTests @@ -258916,7 +259269,7 @@ 60: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/0 (0 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 60: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -258935,7 +259288,7 @@ 60: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/1 (0 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 60: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -258954,7 +259307,7 @@ 60: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/2 (0 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 60: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -258999,7 +259352,7 @@ 60: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 60: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 60: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -60: [----------] 6 tests from AverageModuleTest (2 ms total) +60: [----------] 6 tests from AverageModuleTest (1 ms total) 60: 60: [----------] 2 tests from FrameAverageModuleTest 60: [ RUN ] FrameAverageModuleTest.BasicTest @@ -259048,7 +259401,7 @@ 60: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 60: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 3 tests from BinAverageModuleTest (1 ms total) +60: [----------] 3 tests from BinAverageModuleTest (0 ms total) 60: 60: [----------] 4 tests from AbstractAverageHistogramTest 60: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -259071,9 +259424,9 @@ 60: [----------] 3 tests from LifetimeModuleTest (0 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 69 tests from 14 test suites ran. (16 ms total) +60: [==========] 69 tests from 14 test suites ran. (10 ms total) 60: [ PASSED ] 69 tests. -60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.22 sec +60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.19 sec test 61 Start 61: CoordinateIOTests @@ -259109,7 +259462,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) +61: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (0 ms) 61: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259155,10 +259508,10 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) +61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) 61: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 61: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -61: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +61: [----------] 5 tests from TrajectoryFrameWriterTest (3 ms total) 61: 61: [----------] 5 tests from OutputAdapterContainer 61: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -259207,7 +259560,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) +61: [ OK ] SetAtomsTest.RemovesExistingAtoms (0 ms) 61: [ RUN ] SetAtomsTest.AddsNewAtoms 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259219,7 +259572,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) +61: [ OK ] SetAtomsTest.AddsNewAtoms (0 ms) 61: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259231,7 +259584,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) +61: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (0 ms) 61: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259243,7 +259596,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) +61: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (0 ms) 61: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259255,8 +259608,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -61: [----------] 5 tests from SetAtomsTest (5 ms total) +61: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) +61: [----------] 5 tests from SetAtomsTest (3 ms total) 61: 61: [----------] 2 tests from SetBothTimeTest 61: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -259301,7 +259654,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) +61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (0 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259313,7 +259666,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) +61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (0 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259337,7 +259690,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) +61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (0 ms) 61: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259349,8 +259702,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) +61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (4 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -259376,7 +259729,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) +61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (0 ms) 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259388,8 +259741,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) +61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (1 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -259422,7 +259775,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (1 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259444,7 +259797,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (1 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259466,7 +259819,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (1 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259488,8 +259841,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) +61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (6 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -259515,7 +259868,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) +61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms) 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259527,8 +259880,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) +61: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) +61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (2 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -259601,8 +259954,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -61: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) +61: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms) +61: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total) 61: 61: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -259639,7 +259992,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) +61: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (0 ms) 61: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259651,7 +260004,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) +61: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) 61: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259663,13 +260016,13 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) +61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (2 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 67 tests from 20 test suites ran. (43 ms total) +61: [==========] 67 tests from 20 test suites ran. (29 ms total) 61: [ PASSED ] 67 tests. -61/96 Test #61: CoordinateIOTests ............................ Passed 0.27 sec +61/96 Test #61: CoordinateIOTests ............................ Passed 0.21 sec test 62 Start 62: TrajectoryAnalysisUnitTests @@ -259704,7 +260057,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) +62: [ OK ] AngleModuleTest.ComputesDihedrals (0 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 62: Analyzed topology coordinates 62: @@ -259717,7 +260070,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesVectorPairAngles (0 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 62: Analyzed topology coordinates 62: @@ -259730,7 +260083,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (0 ms) 62: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 62: Analyzed topology coordinates 62: @@ -259743,7 +260096,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (0 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 62: Analyzed topology coordinates 62: @@ -259756,7 +260109,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (0 ms) 62: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 62: Reading frames from gro file 'Test system for different angles', 33 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -259771,7 +260124,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (0 ms) 62: [ RUN ] AngleModuleTest.ComputesMultipleAngles 62: Analyzed topology coordinates 62: @@ -259784,7 +260137,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) +62: [ OK ] AngleModuleTest.ComputesMultipleAngles (0 ms) 62: [ RUN ] AngleModuleTest.HandlesDynamicSelections 62: Analyzed topology coordinates 62: @@ -259797,7 +260150,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) +62: [ OK ] AngleModuleTest.HandlesDynamicSelections (0 ms) 62: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 62: Analyzed topology coordinates 62: @@ -259810,7 +260163,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) +62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (0 ms) 62: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 62: Analyzed topology coordinates 62: @@ -259823,8 +260176,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -62: [----------] 11 tests from AngleModuleTest (14 ms total) +62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (0 ms) +62: [----------] 11 tests from AngleModuleTest (9 ms total) 62: 62: [----------] 5 tests from ClustsizeTest 62: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -259835,7 +260188,7 @@ 62: Total number of atoms in clusters = 24 62: cmid: 2, cmax: 4, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) +62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 62: [ RUN ] ClustsizeTest.NoMolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 62: There is one group in the index @@ -259844,7 +260197,7 @@ 62: Total number of atoms in clusters = 24 62: cmid: 1, cmax: 6, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) +62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) 62: [ RUN ] ClustsizeTest.MolDefaultCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259853,7 +260206,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) +62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) 62: [ RUN ] ClustsizeTest.MolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259872,7 +260225,7 @@ 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 62: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -62: [----------] 5 tests from ClustsizeTest (9 ms total) +62: [----------] 5 tests from ClustsizeTest (7 ms total) 62: 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -259904,7 +260257,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) +62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (0 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (2 ms total) @@ -259915,13 +260268,13 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) +62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (3 ms) 62: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) +62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (3 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259936,7 +260289,7 @@ 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) -62: [----------] 4 tests from ConvertTrjModuleTest (14 ms total) +62: [----------] 4 tests from ConvertTrjModuleTest (8 ms total) 62: 62: [----------] 6 tests from DistanceModuleTest 62: [ RUN ] DistanceModuleTest.ComputesDistances @@ -259993,7 +260346,7 @@ 62: Number of samples: 3 62: Average distance: 1.72076 nm 62: Standard deviation: 1.24839 nm -62: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +62: [ OK ] DistanceModuleTest.HandlesDynamicSelections (0 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 62: Analyzed topology coordinates 62: @@ -260027,7 +260380,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (2 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 62: Analyzed topology coordinates 62: @@ -260044,8 +260397,8 @@ 62: Number of samples: 10 62: Average distance: 1.82913 nm 62: Standard deviation: 0.78478 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -62: [----------] 6 tests from DistanceModuleTest (15 ms total) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (2 ms) +62: [----------] 6 tests from DistanceModuleTest (11 ms total) 62: 62: [----------] 2 tests from ExtractClusterModuleTest 62: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -260058,8 +260411,8 @@ 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 -62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -62: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) +62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (0 ms) +62: [----------] 2 tests from ExtractClusterModuleTest (1 ms total) 62: 62: [----------] 2 tests from FreeVolumeModuleTest 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -260128,7 +260481,7 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 62: Fractional free volume 0.194 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (48 ms) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (36 ms) 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -260185,8 +260538,8 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 62: Fractional free volume 0.200 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (47 ms) -62: [----------] 2 tests from FreeVolumeModuleTest (95 ms total) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (37 ms) +62: [----------] 2 tests from FreeVolumeModuleTest (73 ms total) 62: 62: [----------] 13 tests from MsdModuleTest 62: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -260216,7 +260569,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) +62: [ OK ] MsdModuleTest.twoDimensionalDiffusion (0 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260230,7 +260583,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) +62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (0 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260244,7 +260597,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) +62: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (0 ms) 62: [ RUN ] MsdModuleTest.multipleGroupsWork 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -260284,7 +260637,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -168297101 +62: Setting the LD random seed to 863713231 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260313,7 +260666,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.multipleGroupsWork (17 ms) +62: [ OK ] MsdModuleTest.multipleGroupsWork (11 ms) 62: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -260353,7 +260706,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 62: Analyzed 21 frames, last time 2.000 -62: Setting the LD random seed to -571097089 +62: Setting the LD random seed to 2142977399 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260382,7 +260735,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (17 ms) +62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (11 ms) 62: [ RUN ] MsdModuleTest.trestartLessThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -260418,7 +260771,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -155190409 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1158255201 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260447,7 +260800,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartLessThanDt (13 ms) +62: [ OK ] MsdModuleTest.trestartLessThanDt (9 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -260485,7 +260838,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -113838369 +62: Setting the LD random seed to -147587129 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260514,7 +260867,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDt (13 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDt (9 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -260550,7 +260903,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1344942993 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -136585487 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260579,7 +260932,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (12 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (8 ms) 62: [ RUN ] MsdModuleTest.molTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -260617,7 +260970,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -16854434 +62: Setting the LD random seed to 1337327615 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260646,7 +260999,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.molTest (13 ms) +62: [ OK ] MsdModuleTest.molTest (9 ms) 62: [ RUN ] MsdModuleTest.beginFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -260686,7 +261039,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -2623491 +62: Setting the LD random seed to -17862962 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260715,7 +261068,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.beginFit (13 ms) +62: [ OK ] MsdModuleTest.beginFit (9 ms) 62: [ RUN ] MsdModuleTest.endFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -260755,7 +261108,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -563299853 +62: Setting the LD random seed to -354444997 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260784,7 +261137,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.endFit (16 ms) +62: [ OK ] MsdModuleTest.endFit (9 ms) 62: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -260827,7 +261180,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -335560743 +62: Setting the LD random seed to 949968871 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260856,8 +261209,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (15 ms) -62: [----------] 13 tests from MsdModuleTest (140 ms total) +62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (9 ms) +62: [----------] 13 tests from MsdModuleTest (93 ms total) 62: 62: [----------] 9 tests from PairDistanceModuleTest 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -260872,7 +261225,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +62: [ OK ] PairDistanceModuleTest.ComputesAllDistances (0 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 62: Analyzed topology coordinates 62: @@ -260885,7 +261238,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (0 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260898,7 +261251,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (0 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 62: Analyzed topology coordinates 62: @@ -260911,7 +261264,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) +62: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (0 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260924,7 +261277,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) +62: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (0 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260937,7 +261290,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +62: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (0 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260950,7 +261303,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (0 ms) 62: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 62: Analyzed topology coordinates 62: @@ -260963,7 +261316,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (0 ms) 62: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 62: Analyzed topology coordinates 62: @@ -260976,8 +261329,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -62: [----------] 9 tests from PairDistanceModuleTest (15 ms total) +62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (0 ms) +62: [----------] 9 tests from PairDistanceModuleTest (7 ms total) 62: 62: [----------] 5 tests from RdfModuleTest 62: [ RUN ] RdfModuleTest.BasicTest @@ -260992,12 +261345,12 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.BasicTest (11 ms) +62: [ OK ] RdfModuleTest.BasicTest (9 ms) 62: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 62: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) +62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) 62: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 62: Analyzed topology coordinates 62: @@ -261010,7 +261363,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) +62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (10 ms) 62: [ RUN ] RdfModuleTest.CalculatesSurf 62: Analyzed topology coordinates 62: @@ -261036,8 +261389,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -62: [----------] 5 tests from RdfModuleTest (52 ms total) +62: [ OK ] RdfModuleTest.CalculatesXY (10 ms) +62: [----------] 5 tests from RdfModuleTest (44 ms total) 62: 62: [----------] 5 tests from SasaModuleTest 62: [ RUN ] SasaModuleTest.BasicTest @@ -261083,7 +261436,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.BasicTest (5 ms) +62: [ OK ] SasaModuleTest.BasicTest (4 ms) 62: [ RUN ] SasaModuleTest.HandlesSelectedResidues 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261127,7 +261480,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) +62: [ OK ] SasaModuleTest.HandlesSelectedResidues (2 ms) 62: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261171,7 +261524,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) +62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (1 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261215,7 +261568,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (2 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261259,8 +261612,8 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) -62: [----------] 5 tests from SasaModuleTest (20 ms total) +62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (2 ms) +62: [----------] 5 tests from SasaModuleTest (14 ms total) 62: 62: [----------] 8 tests from SelectModuleTest 62: [ RUN ] SelectModuleTest.BasicTest @@ -261277,7 +261630,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.BasicTest (2 ms) +62: [ OK ] SelectModuleTest.BasicTest (1 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261292,7 +261645,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261307,7 +261660,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (0 ms) 62: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261350,7 +261703,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) +62: [ OK ] SelectModuleTest.NormalizesSizes (0 ms) 62: [ RUN ] SelectModuleTest.WritesResidueNumbers 62: Analyzed topology coordinates 62: @@ -261363,7 +261716,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +62: [ OK ] SelectModuleTest.WritesResidueNumbers (0 ms) 62: [ RUN ] SelectModuleTest.WritesResidueIndices 62: Analyzed topology coordinates 62: @@ -261376,8 +261729,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -62: [----------] 8 tests from SelectModuleTest (13 ms total) +62: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) +62: [----------] 8 tests from SelectModuleTest (8 ms total) 62: 62: [----------] 10 tests from SurfaceAreaTest 62: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -261400,7 +261753,7 @@ 62: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -62: [----------] 10 tests from SurfaceAreaTest (5 ms total) +62: [----------] 10 tests from SurfaceAreaTest (4 ms total) 62: 62: [----------] 4 tests from TopologyInformation 62: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -261462,7 +261815,7 @@ 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -155205867 +62: Setting the LD random seed to 2146426864 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -261476,8 +261829,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (169 ms) -62: [----------] 4 tests from TopologyInformation (171 ms total) +62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (192 ms) +62: [----------] 4 tests from TopologyInformation (193 ms total) 62: 62: [----------] 4 tests from TrajectoryModuleTest 62: [ RUN ] TrajectoryModuleTest.BasicTest @@ -261494,7 +261847,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.BasicTest (6 ms) +62: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 62: [ RUN ] TrajectoryModuleTest.PlotsXOnly 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261509,7 +261862,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) +62: [ OK ] TrajectoryModuleTest.PlotsXOnly (0 ms) 62: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261524,7 +261877,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) +62: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (0 ms) 62: [ RUN ] TrajectoryModuleTest.HandlesNoForces 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261539,8 +261892,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -62: [----------] 4 tests from TrajectoryModuleTest (10 ms total) +62: [ OK ] TrajectoryModuleTest.HandlesNoForces (0 ms) +62: [----------] 4 tests from TrajectoryModuleTest (3 ms total) 62: 62: [----------] 5 tests from UnionFinderTest 62: [ RUN ] UnionFinderTest.WorksEmpty @@ -261593,7 +261946,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261626,7 +261979,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261659,7 +262012,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261692,7 +262045,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261725,7 +262078,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261758,7 +262111,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261791,7 +262144,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261824,7 +262177,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261857,7 +262210,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261890,7 +262243,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261923,7 +262276,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261956,7 +262309,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261989,7 +262342,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262022,7 +262375,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262055,7 +262408,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262088,7 +262441,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262121,7 +262474,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262154,7 +262507,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262187,7 +262540,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262220,7 +262573,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262253,7 +262606,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262286,7 +262639,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262319,7 +262672,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262352,7 +262705,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262385,7 +262738,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262418,7 +262771,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262451,7 +262804,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262484,7 +262837,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262517,7 +262870,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262550,7 +262903,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262583,7 +262936,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262616,7 +262969,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262649,7 +263002,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262682,7 +263035,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262715,7 +263068,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262748,7 +263101,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262781,7 +263134,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262814,7 +263167,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262847,7 +263200,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262880,7 +263233,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262913,7 +263266,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262946,7 +263299,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262979,7 +263332,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263012,7 +263365,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263045,7 +263398,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263078,7 +263431,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263111,7 +263464,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263144,7 +263497,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263177,7 +263530,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263210,7 +263563,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263243,7 +263596,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263276,7 +263629,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263309,7 +263662,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263342,7 +263695,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263375,7 +263728,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263408,7 +263761,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263441,7 +263794,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263474,7 +263827,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263507,7 +263860,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263540,7 +263893,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263573,7 +263926,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263606,7 +263959,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263639,7 +263992,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263672,7 +264025,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263705,7 +264058,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263738,7 +264091,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263771,7 +264124,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263804,7 +264157,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263837,7 +264190,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263870,7 +264223,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263903,7 +264256,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263936,7 +264289,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263969,7 +264322,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264002,7 +264355,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264035,7 +264388,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264068,7 +264421,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264101,7 +264454,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264134,7 +264487,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264167,7 +264520,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (39 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264200,7 +264553,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264233,7 +264586,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (100 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264266,7 +264619,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264299,7 +264652,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264332,7 +264685,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264365,7 +264718,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264431,7 +264784,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264464,7 +264817,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264530,7 +264883,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264563,7 +264916,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264596,7 +264949,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264629,7 +264982,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264695,7 +265048,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264728,7 +265081,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264761,7 +265114,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264794,7 +265147,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264827,7 +265180,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264860,7 +265213,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264893,7 +265246,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264926,7 +265279,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264959,7 +265312,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264992,7 +265345,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265025,7 +265378,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265058,7 +265411,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265091,7 +265444,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265124,7 +265477,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265157,7 +265510,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265190,7 +265543,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265223,7 +265576,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265256,7 +265609,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265289,7 +265642,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265322,7 +265675,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265355,7 +265708,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265388,7 +265741,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265421,7 +265774,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265454,7 +265807,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265487,7 +265840,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265520,7 +265873,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265553,7 +265906,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265586,7 +265939,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265619,7 +265972,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265652,7 +266005,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265685,7 +266038,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265718,7 +266071,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (9 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265751,7 +266104,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265784,7 +266137,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265817,7 +266170,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265850,7 +266203,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265883,7 +266236,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265916,7 +266269,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265949,7 +266302,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265982,7 +266335,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266015,7 +266368,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266048,7 +266401,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266081,7 +266434,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266114,7 +266467,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266147,7 +266500,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266180,7 +266533,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266213,7 +266566,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266246,7 +266599,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266279,7 +266632,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266312,7 +266665,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266345,7 +266698,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266378,7 +266731,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266411,7 +266764,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266444,7 +266797,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266477,7 +266830,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266510,7 +266863,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266543,7 +266896,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266576,7 +266929,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266609,7 +266962,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266642,7 +266995,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266675,7 +267028,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266708,7 +267061,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266741,7 +267094,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266774,7 +267127,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266807,7 +267160,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266840,7 +267193,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266873,7 +267226,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266906,7 +267259,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266939,7 +267292,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266972,7 +267325,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267005,7 +267358,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267038,7 +267391,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267071,7 +267424,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267104,7 +267457,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267137,7 +267490,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267170,7 +267523,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267203,7 +267556,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267236,7 +267589,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267269,7 +267622,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267302,7 +267655,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267335,7 +267688,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267368,7 +267721,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267401,7 +267754,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267434,7 +267787,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267467,7 +267820,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267500,7 +267853,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267533,7 +267886,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267566,7 +267919,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267599,7 +267952,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267632,7 +267985,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267665,7 +268018,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267698,7 +268051,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267731,7 +268084,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267764,7 +268117,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (6 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267797,7 +268150,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267830,7 +268183,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267863,7 +268216,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (8 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (7 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267896,8 +268249,8 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) -62: [----------] 192 tests from MoleculeTests/DsspModuleTest (2331 ms total) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (6 ms) +62: [----------] 192 tests from MoleculeTests/DsspModuleTest (1684 ms total) 62: 62: [----------] 3 tests from GyrateTests/GyrateModuleTest 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -267905,20 +268258,20 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (2 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) -62: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (2 ms) +62: [----------] 3 tests from GyrateTests/GyrateModuleTest (8 ms total) 62: 62: [----------] 96 tests from HBondTests/HbondModuleTest 62: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -267938,7 +268291,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/0 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267956,7 +268309,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/1 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267974,7 +268327,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/2 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/3 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267992,7 +268345,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/3 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/4 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268010,7 +268363,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/4 (9 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/4 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/5 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268028,7 +268381,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/5 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/6 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268046,7 +268399,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/6 (10 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/6 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/7 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268064,7 +268417,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/7 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/8 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268082,7 +268435,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/8 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/8 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/9 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268100,7 +268453,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/9 (10 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/9 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/10 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268118,7 +268471,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/10 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/11 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268136,7 +268489,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/11 (11 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/11 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/12 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268154,7 +268507,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/12 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/13 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268172,7 +268525,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/13 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/13 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/14 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268190,7 +268543,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/14 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/14 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/15 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268208,7 +268561,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/15 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/15 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/16 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268226,7 +268579,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/16 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/17 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268244,7 +268597,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/17 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/17 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/18 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268262,7 +268615,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/18 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/18 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/19 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268280,7 +268633,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/19 (9 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/19 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/20 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268298,7 +268651,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/20 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/21 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268316,7 +268669,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/21 (21 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/21 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/22 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268334,7 +268687,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/22 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/23 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268352,7 +268705,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/23 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/23 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/24 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268370,7 +268723,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/24 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/24 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/25 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268388,7 +268741,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/25 (5 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/25 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/26 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268406,7 +268759,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/26 (5 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/26 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/27 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268424,7 +268777,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/27 (5 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/28 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268442,7 +268795,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/28 (5 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/28 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/29 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268460,7 +268813,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/29 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/29 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/30 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268478,7 +268831,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/30 (5 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/30 (4 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/31 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268515,7 +268868,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/32 (28 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/32 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/33 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268534,7 +268887,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/33 (28 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/33 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/34 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268553,7 +268906,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/34 (29 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/34 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/35 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268572,7 +268925,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/35 (29 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/35 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/36 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268591,7 +268944,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/36 (72 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/36 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/37 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268610,7 +268963,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/37 (49 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/37 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/38 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268629,7 +268982,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/38 (44 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/38 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/39 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268648,7 +269001,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/39 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/39 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/40 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268667,7 +269020,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/40 (43 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/40 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/41 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268686,7 +269039,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/41 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/41 (29 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/42 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268705,7 +269058,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/42 (45 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/42 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/43 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268724,7 +269077,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/43 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/43 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/44 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268743,7 +269096,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/44 (43 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/44 (30 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/45 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268762,7 +269115,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/45 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/45 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/46 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268781,7 +269134,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/46 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/46 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/47 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268800,7 +269153,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/47 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/47 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/48 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268820,7 +269173,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/48 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/48 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/49 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268840,7 +269193,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/49 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/49 (29 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/50 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268860,7 +269213,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/50 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/50 (28 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/51 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268880,7 +269233,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/51 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/51 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/52 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268900,7 +269253,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/52 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/52 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/53 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268920,7 +269273,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/53 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/53 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/54 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268940,7 +269293,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/54 (44 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/54 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/55 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268960,7 +269313,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/55 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/55 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/56 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268980,7 +269333,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/56 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/56 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/57 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269000,7 +269353,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/57 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/57 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/58 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269020,7 +269373,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/58 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/58 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/59 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269040,7 +269393,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/59 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/59 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/60 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269060,7 +269413,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/60 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/60 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/61 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269080,7 +269433,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/61 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/61 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/62 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269100,7 +269453,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/62 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/62 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/63 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269120,7 +269473,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/63 (44 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/63 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/64 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269138,7 +269491,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/64 (45 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/64 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/65 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269156,7 +269509,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/65 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/65 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/66 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269174,7 +269527,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/66 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/66 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/67 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269192,7 +269545,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/67 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/67 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/68 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269210,7 +269563,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/68 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/68 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/69 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269228,7 +269581,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/69 (43 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/69 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/70 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269246,7 +269599,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/70 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/70 (25 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/71 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269264,7 +269617,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/71 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/71 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/72 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269282,7 +269635,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/72 (33 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/72 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/73 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269300,7 +269653,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/73 (32 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/73 (30 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/74 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269318,7 +269671,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/74 (31 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/74 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/75 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269336,7 +269689,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/75 (30 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/75 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/76 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269354,7 +269707,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/76 (29 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/76 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/77 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269390,7 +269743,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/78 (28 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/78 (31 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/79 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269408,7 +269761,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/79 (27 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/79 (28 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/80 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269444,7 +269797,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/81 (25 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/81 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/82 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269462,7 +269815,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/82 (29 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/82 (30 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/83 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269498,7 +269851,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/84 (26 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/84 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/85 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269516,7 +269869,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/85 (25 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/85 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/86 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269552,7 +269905,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/87 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/87 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/88 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269570,7 +269923,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/88 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/88 (29 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/89 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269588,7 +269941,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/89 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/89 (29 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/90 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269606,7 +269959,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/90 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/90 (28 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/91 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269624,7 +269977,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/91 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/91 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/92 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269642,7 +269995,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/92 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/92 (27 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/93 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269660,7 +270013,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/93 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/93 (26 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/94 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269678,7 +270031,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/94 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/94 (30 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/95 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269696,8 +270049,8 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/95 (34 ms) -62: [----------] 96 tests from HBondTests/HbondModuleTest (2992 ms total) +62: [ OK ] HBondTests/HbondModuleTest.Works/95 (27 ms) +62: [----------] 96 tests from HBondTests/HbondModuleTest (2142 ms total) 62: 62: [----------] 4 tests from MoleculeTests/ScatteringModule 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -269723,7 +270076,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (4 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269755,7 +270108,7 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (121 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (84 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269779,7 +270132,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (4 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269811,13 +270164,13 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (29 ms) -62: [----------] 4 tests from MoleculeTests/ScatteringModule (163 ms total) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (20 ms) +62: [----------] 4 tests from MoleculeTests/ScatteringModule (114 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 393 tests from 21 test suites ran. (6086 ms total) +62: [==========] 393 tests from 21 test suites ran. (4435 ms total) 62: [ PASSED ] 393 tests. -62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 6.28 sec +62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 4.62 sec test 63 Start 63: EnergyAnalysisUnitTests @@ -269842,8 +270195,8 @@ 63: 63: 63: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -63: [ OK ] DhdlTest.ExtractDhdl (4 ms) -63: [----------] 1 test from DhdlTest (5 ms total) +63: [ OK ] DhdlTest.ExtractDhdl (3 ms) +63: [----------] 1 test from DhdlTest (3 ms total) 63: 63: [----------] 1 test from OriresTest 63: [ RUN ] OriresTest.ExtractOrires @@ -269854,8 +270207,8 @@ 63: End your selection with 0 63: Selecting all 7 orientation restraints 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -63: [ OK ] OriresTest.ExtractOrires (5 ms) -63: [----------] 1 test from OriresTest (5 ms total) +63: [ OK ] OriresTest.ExtractOrires (3 ms) +63: [----------] 1 test from OriresTest (3 ms total) 63: 63: [----------] 5 tests from EnergyTest 63: [ RUN ] EnergyTest.ExtractEnergy @@ -269886,7 +270239,7 @@ 63: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -63: [ OK ] EnergyTest.ExtractEnergy (1 ms) +63: [ OK ] EnergyTest.ExtractEnergy (0 ms) 63: [ RUN ] EnergyTest.ExtractEnergyByNumber 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: @@ -269915,7 +270268,7 @@ 63: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Pres. DC -268.49 3 8.52175 13.2804 (bar) -63: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) +63: [ OK ] EnergyTest.ExtractEnergyByNumber (0 ms) 63: [ RUN ] EnergyTest.ExtractEnergyMixed 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: @@ -269945,7 +270298,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 63: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -63: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) +63: [ OK ] EnergyTest.ExtractEnergyMixed (0 ms) 63: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 63: @@ -270001,7 +270354,7 @@ 63: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 63: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -63: [----------] 5 tests from EnergyTest (5 ms total) +63: [----------] 5 tests from EnergyTest (3 ms total) 63: 63: [----------] 3 tests from ViscosityTest 63: [ RUN ] ViscosityTest.EinsteinViscosity @@ -270027,7 +270380,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosity (55 ms) +63: [ OK ] ViscosityTest.EinsteinViscosity (69 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -270051,7 +270404,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (60 ms) +63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (57 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -270075,13 +270428,13 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (94 ms) -63: [----------] 3 tests from ViscosityTest (211 ms total) +63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (59 ms) +63: [----------] 3 tests from ViscosityTest (187 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (227 ms total) +63: [==========] 12 tests from 5 test suites ran. (198 ms total) 63: [ PASSED ] 12 tests. -63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.42 sec +63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.38 sec test 64 Start 64: ToolUnitTests @@ -270121,7 +270474,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to 1610587085 +64: Setting the LD random seed to 2147434047 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -270151,7 +270504,7 @@ 64: comm-mode = Linear 64: nstcomm = 100 64: bd-fric = 0 -64: ld-seed = 1610587085 +64: ld-seed = 2147434047 64: emtol = 10 64: emstep = 0.01 64: niter = 20 @@ -273056,12 +273409,12 @@ 64: Compressed X: 156 (total 156 atoms) 64: Or. Res. Fit: 156 (total 156 atoms) 64: QMMM : 156 (total 156 atoms) -64: [ OK ] DumpTest.WorksWithTpr (3 ms) +64: [ OK ] DumpTest.WorksWithTpr (2 ms) 64: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -64: [----------] 2 tests from DumpTest (4 ms total) +64: [----------] 2 tests from DumpTest (3 ms total) 64: 64: [----------] 3 tests from HelpwritingTest 64: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -273100,7 +273453,7 @@ 64: 'ri': residue index 64: 64: > -64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (5 ms) +64: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms) 64: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 64: Going to read 1 old index file(s) 64: Deducing 22 atoms in the system from indices in the index file @@ -273249,7 +273602,7 @@ 64: 64: > 64: [ OK ] GmxMakeNdx.Splitat (0 ms) -64: [----------] 7 tests from GmxMakeNdx (8 ms total) +64: [----------] 7 tests from GmxMakeNdx (3 ms total) 64: 64: [----------] 4 tests from ReportMethodsTest 64: @@ -273282,7 +273635,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to 2075111391 +64: Setting the LD random seed to -2164481 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273355,7 +273708,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -151126785 +64: Setting the LD random seed to -1074139394 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273405,7 +273758,7 @@ 64: Run end step 200000 64: Run end time 200 ps 64: -64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (158 ms) +64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (193 ms) 64: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -273440,7 +273793,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -672137473 +64: Setting the LD random seed to -537957450 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273472,7 +273825,7 @@ 64: Run end step 100000 64: Run end time 100 ps 64: -64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (158 ms) +64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (188 ms) 64: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -273508,7 +273861,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Setting nsteps to 102 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -1146885383 +64: Setting the LD random seed to -268454401 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273539,7 +273892,7 @@ 64: Run end step 102 64: Run end time 0.102 ps 64: -64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (157 ms) +64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (343 ms) 64: [ RUN ] ConvertTprTest.generateVelocitiesTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -273574,7 +273927,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to 1513618175 +64: Setting the LD random seed to -68433413 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273588,8 +273941,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprTest.generateVelocitiesTest (158 ms) -64: [----------] 4 tests from ConvertTprTest (633 ms total) +64: [ OK ] ConvertTprTest.generateVelocitiesTest (188 ms) +64: [----------] 4 tests from ConvertTprTest (913 ms total) 64: 64: [----------] 1 test from ConvertTprNoVelocityTest 64: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -273627,7 +273980,7 @@ 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -554408265 +64: Setting the LD random seed to 2143288055 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273639,8 +273992,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (157 ms) -64: [----------] 1 test from ConvertTprNoVelocityTest (157 ms total) +64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (187 ms) +64: [----------] 1 test from ConvertTprNoVelocityTest (187 ms total) 64: 64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -273828,7 +274181,7 @@ 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' 64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (7 ms total) +64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (3 ms total) 64: 64: [----------] 30 tests from Works/TrjconvDumpTest 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -274194,12 +274547,12 @@ 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -64: [----------] 30 tests from Works/TrjconvDumpTest (12 ms total) +64: [----------] 30 tests from Works/TrjconvDumpTest (6 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 63 tests from 8 test suites ran. (1141 ms total) +64: [==========] 63 tests from 8 test suites ran. (1499 ms total) 64: [ PASSED ] 63 tests. -64/96 Test #64: ToolUnitTests ................................ Passed 1.33 sec +64/96 Test #64: ToolUnitTests ................................ Passed 1.68 sec test 65 Start 65: ToolWithLeaksUnitTests @@ -274260,7 +274613,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -65: Setting the LD random seed to 1727240473 +65: Setting the LD random seed to -757334337 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274275,8 +274628,8 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprTest.selectIndexTest (173 ms) -65: [----------] 1 test from ConvertTprTest (173 ms total) +65: [ OK ] ConvertTprTest.selectIndexTest (196 ms) +65: [----------] 1 test from ConvertTprTest (196 ms total) 65: 65: [----------] 1 test from ConvertTprNoVelocityTest 65: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -274333,7 +274686,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -65: Setting the LD random seed to -1100874321 +65: Setting the LD random seed to 2054928283 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274346,13 +274699,13 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (146 ms) -65: [----------] 1 test from ConvertTprNoVelocityTest (146 ms total) +65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (181 ms) +65: [----------] 1 test from ConvertTprNoVelocityTest (181 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 2 test suites ran. (319 ms total) +65: [==========] 2 tests from 2 test suites ran. (377 ms total) 65: [ PASSED ] 2 tests. -65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.52 sec +65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.56 sec test 66 Start 66: FileIOTests @@ -274416,8 +274769,8 @@ 66: Converted a 4x3 matrix with 4 levels to reals 66: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 66: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (2 ms) -66: [----------] 4 tests from MatioTest (3 ms total) +66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) +66: [----------] 4 tests from MatioTest (1 ms total) 66: 66: [----------] 3 tests from MrcSerializer 66: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -274437,7 +274790,7 @@ 66: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 66: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 66: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -66: [----------] 4 tests from MrcDensityMap (1 ms total) +66: [----------] 4 tests from MrcDensityMap (0 ms total) 66: 66: [----------] 8 tests from MrcDensityMapHeaderTest 66: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -274550,7 +274903,7 @@ 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) 66: 66: [----------] 360 tests from FileTypeMatch/FileTypeTest 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -275277,19 +275630,19 @@ 66: 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (1 ms) +66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (2 ms total) +66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 421 tests from 17 test suites ran. (12 ms total) +66: [==========] 421 tests from 17 test suites ran. (7 ms total) 66: [ PASSED ] 421 tests. -66/96 Test #66: FileIOTests .................................. Passed 0.21 sec +66/96 Test #66: FileIOTests .................................. Passed 0.19 sec test 67 Start 67: SelectionUnitTests @@ -275359,7 +275712,7 @@ 67: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 67: [ RUN ] IndexMapTest.HandlesMultipleRequests 67: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -67: [----------] 11 tests from IndexMapTest (1 ms total) +67: [----------] 11 tests from IndexMapTest (0 ms total) 67: 67: [----------] 3 tests from IndexGroupsAndNamesTest 67: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -275372,13 +275725,13 @@ 67: 67: [----------] 15 tests from NeighborhoodSearchTest 67: [ RUN ] NeighborhoodSearchTest.SimpleSearch -67: [ OK ] NeighborhoodSearchTest.SimpleSearch (11 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearch (8 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (10 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchBox 67: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (6 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 67: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC @@ -275388,7 +275741,7 @@ 67: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 67: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (27 ms) +67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 67: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -275401,7 +275754,7 @@ 67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 67: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -67: [----------] 15 tests from NeighborhoodSearchTest (67 ms total) +67: [----------] 15 tests from NeighborhoodSearchTest (52 ms total) 67: 67: [----------] 13 tests from PositionCalculationTest 67: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -275430,7 +275783,7 @@ 67: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 67: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 67: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -67: [----------] 13 tests from PositionCalculationTest (2 ms total) +67: [----------] 13 tests from PositionCalculationTest (1 ms total) 67: 67: [----------] 33 tests from SelectionCollectionTest 67: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -275499,7 +275852,7 @@ 67: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 67: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 67: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -67: [----------] 33 tests from SelectionCollectionTest (6 ms total) +67: [----------] 33 tests from SelectionCollectionTest (4 ms total) 67: 67: [----------] 14 tests from SelectionCollectionInteractiveTest 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -275530,7 +275883,7 @@ 67: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -67: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +67: [----------] 14 tests from SelectionCollectionInteractiveTest (2 ms total) 67: 67: [----------] 70 tests from SelectionCollectionDataTest 67: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -275673,7 +276026,7 @@ 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -67: [----------] 70 tests from SelectionCollectionDataTest (33 ms total) +67: [----------] 70 tests from SelectionCollectionDataTest (23 ms total) 67: 67: [----------] 17 tests from SelectionOptionTest 67: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -275710,7 +276063,7 @@ 67: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -67: [----------] 17 tests from SelectionOptionTest (2 ms total) +67: [----------] 17 tests from SelectionOptionTest (1 ms total) 67: 67: [----------] 9 tests from SelectionFileOptionTest 67: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -275731,12 +276084,12 @@ 67: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 67: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -67: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +67: [----------] 9 tests from SelectionFileOptionTest (0 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 201 tests from 11 test suites ran. (118 ms total) +67: [==========] 201 tests from 11 test suites ran. (88 ms total) 67: [ PASSED ] 201 tests. -67/96 Test #67: SelectionUnitTests ........................... Passed 0.31 sec +67/96 Test #67: SelectionUnitTests ........................... Passed 0.27 sec test 68 Start 68: MdrunOutputTests @@ -275747,8 +276100,8 @@ 68: [----------] Global test environment set-up. 68: [----------] 1 test from MdrunTest 68: [ RUN ] MdrunTest.WritesHelp -68: [ OK ] MdrunTest.WritesHelp (22 ms) -68: [----------] 1 test from MdrunTest (22 ms total) +68: [ OK ] MdrunTest.WritesHelp (21 ms) +68: [----------] 1 test from MdrunTest (21 ms total) 68: 68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -275781,7 +276134,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 2147470783 +68: Setting the LD random seed to -302022917 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275804,9 +276157,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.5 +68: Time: 0.032 0.016 199.5 68: (ns/day) (hour/ns) -68: Performance: 10.270 2.337 +68: Performance: 10.749 2.233 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275821,7 +276174,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (25 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (20 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275852,7 +276205,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 1069279097 +68: Setting the LD random seed to -1195643971 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275875,9 +276228,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.5 +68: Time: 0.024 0.012 199.3 68: (ns/day) (hour/ns) -68: Performance: 12.441 1.929 +68: Performance: 14.084 1.704 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275892,7 +276245,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (19 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (15 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275923,7 +276276,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -589825 +68: Setting the LD random seed to -1620197614 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275946,9 +276299,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.4 +68: Time: 0.024 0.012 199.3 68: (ns/day) (hour/ns) -68: Performance: 13.308 1.803 +68: Performance: 14.120 1.700 68: Reading frame 0 time 0.000 68: # Atoms 3 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275963,8 +276316,8 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (18 ms) -68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (63 ms total) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (15 ms) +68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (51 ms total) 68: 68: [----------] 2 tests from Argon12/OutputFiles 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -276018,10 +276371,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.4 +68: Time: 0.039 0.019 199.4 68: (ns/day) (hour/ns) -68: Performance: 110.752 0.217 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (18 ms) +68: Performance: 75.778 0.317 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (22 ms) 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -276073,11 +276426,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.7 +68: Time: 0.027 0.014 199.5 68: (ns/day) (hour/ns) -68: Performance: 118.697 0.202 +68: Performance: 106.649 0.225 68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (17 ms) -68: [----------] 2 tests from Argon12/OutputFiles (35 ms total) +68: [----------] 2 tests from Argon12/OutputFiles (40 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/Trajectories 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -276104,7 +276457,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to 1341651455 +68: Setting the LD random seed to -437256778 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276127,10 +276480,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.059 0.029 199.7 +68: Time: 0.032 0.016 199.5 68: (ns/day) (hour/ns) -68: Performance: 20.513 1.170 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (35 ms) +68: Performance: 37.933 0.633 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (20 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276155,7 +276508,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -1344275721 +68: Setting the LD random seed to 1609236446 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276178,10 +276531,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.2 +68: Time: 0.022 0.011 199.3 68: (ns/day) (hour/ns) -68: Performance: 59.539 0.403 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (17 ms) +68: Performance: 55.300 0.434 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (14 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276206,7 +276559,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -556961826 +68: Setting the LD random seed to -365174882 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276229,11 +276582,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.3 +68: Time: 0.018 0.009 199.0 68: (ns/day) (hour/ns) -68: Performance: 54.354 0.442 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (18 ms) -68: [----------] 3 tests from MdrunCanWrite/Trajectories (71 ms total) +68: Performance: 67.317 0.357 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (13 ms) +68: [----------] 3 tests from MdrunCanWrite/Trajectories (48 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/NptTrajectories 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -276260,7 +276613,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1277181953 +68: Setting the LD random seed to -272637954 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276283,10 +276636,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.6 +68: Time: 0.019 0.009 199.3 68: (ns/day) (hour/ns) -68: Performance: 28.605 0.839 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (15 ms) +68: Performance: 27.338 0.878 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (13 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 68: 68: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -276319,7 +276672,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -207880193 +68: Setting the LD random seed to -84018707 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276342,10 +276695,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.4 +68: Time: 0.018 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 16.170 1.484 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (21 ms) +68: Performance: 28.675 0.837 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (12 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276370,7 +276723,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1745693785 +68: Setting the LD random seed to 1051367263 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276393,16 +276746,16 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.2 +68: Time: 0.019 0.010 199.4 68: (ns/day) (hour/ns) -68: Performance: 29.424 0.816 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (15 ms) -68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (53 ms total) +68: Performance: 26.620 0.902 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (13 ms) +68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (40 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 5 test suites ran. (342 ms total) +68: [==========] 12 tests from 5 test suites ran. (297 ms total) 68: [ PASSED ] 12 tests. -68/96 Test #68: MdrunOutputTests ............................. Passed 0.54 sec +68/96 Test #68: MdrunOutputTests ............................. Passed 0.48 sec test 69 Start 69: MdrunModulesTests @@ -276440,14 +276793,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1877934078 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2127506799 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (4 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276476,14 +276829,14 @@ 69: Maximum force = 7.3954834e+03 on atom 2 69: Norm of force = 2.7825089e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -134498821 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -2129933 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (2 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix @@ -276516,14 +276869,14 @@ 69: Maximum force = 6.1322041e+03 on atom 2 69: Norm of force = 1.7702155e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -68427919 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -50630668 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (6 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (2 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix @@ -276554,14 +276907,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -19046732 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -18612489 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (6 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (3 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276590,14 +276943,14 @@ 69: Maximum force = 6.7827656e+03 on atom 2 69: Norm of force = 1.9608866e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1904138589 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -72876052 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (8 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (2 ms) 69: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 69: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 69: [ RUN ] DensityFittingTest.CheckpointWorks @@ -276627,7 +276980,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -65543 +69: Setting the LD random seed to -8389137 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276648,9 +277001,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.030 0.015 199.5 +69: Time: 0.020 0.010 199.3 69: (ns/day) (hour/ns) -69: Performance: 17.015 1.411 +69: Performance: 25.412 0.944 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -276670,12 +277023,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.015 199.3 +69: Time: 0.017 0.009 199.4 69: (ns/day) (hour/ns) -69: Performance: 29.575 0.811 +69: Performance: 50.105 0.479 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (36 ms) -69: [----------] 9 tests from DensityFittingTest (70 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (23 ms) +69: [----------] 9 tests from DensityFittingTest (39 ms total) 69: 69: [----------] 4 tests from MimicTest 69: [ RUN ] MimicTest.OneQuantumMol @@ -276716,15 +277069,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.0 +69: Time: 0.000 0.000 182.1 69: (ns/day) (hour/ns) -69: Performance: 432.444 0.055 +69: Performance: 649.441 0.037 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -276841669 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2139877373 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276735,7 +277088,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.OneQuantumMol (4 ms) +69: [ OK ] MimicTest.OneQuantumMol (3 ms) 69: [ RUN ] MimicTest.AllQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -276774,15 +277127,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.9 +69: Time: 0.000 0.000 182.7 69: (ns/day) (hour/ns) -69: Performance: 448.500 0.054 +69: Performance: 825.485 0.029 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -11012941 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1178812525 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276793,7 +277146,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.AllQuantumMol (4 ms) +69: [ OK ] MimicTest.AllQuantumMol (2 ms) 69: [ RUN ] MimicTest.TwoQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -276832,15 +277185,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.9 +69: Time: 0.000 0.000 181.2 69: (ns/day) (hour/ns) -69: Performance: 441.936 0.054 +69: Performance: 831.165 0.029 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -144975496 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -18613249 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276851,7 +277204,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.TwoQuantumMol (4 ms) +69: [ OK ] MimicTest.TwoQuantumMol (2 ms) 69: [ RUN ] MimicTest.BondCuts 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -276894,11 +277247,11 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 190.9 +69: Time: 0.000 0.000 189.5 69: (ns/day) (hour/ns) -69: Performance: 279.836 0.086 +69: Performance: 452.985 0.053 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -30737187 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1091572876 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -276917,8 +277270,8 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.BondCuts (11 ms) -69: [----------] 4 tests from MimicTest (25 ms total) +69: [ OK ] MimicTest.BondCuts (6 ms) +69: [----------] 4 tests from MimicTest (15 ms total) 69: 69: [----------] 2 tests from WithIntegrator/ImdTest 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -276957,11 +277310,11 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 34903. +69: IMD: Listening for IMD connection on port 34621. 69: IMD: -imdwait not set, starting simulation. 69: starting mdrun 'Glycine' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -536889614 +69: Setting the LD random seed to 2112746715 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -276984,10 +277337,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.027 0.014 199.4 +69: Time: 0.032 0.016 199.5 69: (ns/day) (hour/ns) -69: Performance: 38.387 0.625 -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (81 ms) +69: Performance: 31.956 0.751 +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (58 ms) 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -277021,7 +277374,7 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 46297. +69: IMD: Listening for IMD connection on port 46107. 69: IMD: -imdwait not set, starting simulation. 69: 69: Steepest Descents: @@ -277037,7 +277390,7 @@ 69: Potential Energy = 1.1977064e+03 69: Maximum force = 1.7794877e+04 on atom 9 69: Norm of force = 7.8732901e+03 -69: Setting the LD random seed to -4460626 +69: Setting the LD random seed to -35921937 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -277046,13 +277399,13 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (66 ms) -69: [----------] 2 tests from WithIntegrator/ImdTest (148 ms total) +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (37 ms) +69: [----------] 2 tests from WithIntegrator/ImdTest (95 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 15 tests from 3 test suites ran. (308 ms total) +69: [==========] 15 tests from 3 test suites ran. (217 ms total) 69: [ PASSED ] 15 tests. -69/96 Test #69: MdrunModulesTests ............................ Passed 0.51 sec +69/96 Test #69: MdrunModulesTests ............................ Passed 0.40 sec test 70 Start 70: MdrunIOTests @@ -277083,7 +277436,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to 444458987 +70: Setting the LD random seed to -121639971 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277102,7 +277455,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +70: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -277130,7 +277483,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -8947717 +70: Setting the LD random seed to 2143726077 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277149,7 +277502,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorks (1 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -277183,7 +277536,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -184813636 +70: Setting the LD random seed to -302310725 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277202,7 +277555,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (1 ms) 70: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 70: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 70: [ RUN ] GromppTest.HandlesMaxwarn @@ -277228,7 +277581,7 @@ 70: There were 2 NOTEs 70: 70: There was 1 WARNING -70: Setting the LD random seed to -1361109321 +70: Setting the LD random seed to -100708869 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277247,7 +277600,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +70: [ OK ] GromppTest.HandlesMaxwarn (1 ms) 70: [ RUN ] GromppTest.MaxwarnShouldBePositive 70: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 70: [ RUN ] GromppTest.ValidTransformationCoord @@ -277278,7 +277631,7 @@ 70: 2 3 2 0.613 nm 0.000 nm 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -405947525 +70: Setting the LD random seed to -1216889869 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277297,7 +277650,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.ValidTransformationCoord (3 ms) +70: [ OK ] GromppTest.ValidTransformationCoord (2 ms) 70: [ RUN ] GromppTest.InvalidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -277323,7 +277676,7 @@ 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 1 3 5 -70: 2 3 2 Setting the LD random seed to -536912435 +70: 2 3 2 Setting the LD random seed to 1946124095 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277340,10 +277693,10 @@ 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup -70: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +70: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) 70: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 70: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -70: [----------] 9 tests from GromppTest (20 ms total) +70: [----------] 9 tests from GromppTest (13 ms total) 70: 70: [----------] 6 tests from MdrunTerminationTest 70: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -277371,7 +277724,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -148483 +70: Setting the LD random seed to 2071898495 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277394,9 +277747,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.118 0.059 199.9 +70: Time: 0.025 0.013 199.5 70: (ns/day) (hour/ns) -70: Performance: 4.404 5.450 +70: Performance: 20.313 1.182 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277434,10 +277787,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.035 199.8 +70: Time: 0.009 0.005 199.0 70: (ns/day) (hour/ns) -70: Performance: 7.415 3.237 -70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (180 ms) +70: Performance: 55.222 0.435 +70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (23 ms) 70: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277464,8 +277817,8 @@ 70: starting mdrun 'spc2' 70: 100 steps, 0.1 ps. 70: -70: Step 7: Run time exceeded 0.000 hours, will terminate the run within 200 steps -70: Setting the LD random seed to -1074053129 +70: Step 29: Run time exceeded 0.000 hours, will terminate the run within 200 steps +70: Setting the LD random seed to -88319185 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277488,9 +277841,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.238 0.119 199.9 +70: Time: 0.019 0.010 198.9 70: (ns/day) (hour/ns) -70: Performance: 73.388 0.327 +70: Performance: 906.351 0.026 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 102 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277528,10 +277881,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.7 +70: Time: 0.009 0.005 199.0 70: (ns/day) (hour/ns) -70: Performance: 13.452 1.784 -70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (154 ms) +70: Performance: 57.216 0.419 +70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (19 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277557,7 +277910,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 653872511 +70: Setting the LD random seed to -340831298 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277580,9 +277933,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.012 199.0 +70: Time: 0.017 0.008 199.3 70: (ns/day) (hour/ns) -70: Performance: 21.635 1.109 +70: Performance: 31.058 0.773 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277620,9 +277973,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.046 0.023 199.7 +70: Time: 0.018 0.009 199.2 70: (ns/day) (hour/ns) -70: Performance: 11.176 2.148 +70: Performance: 29.121 0.824 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 6 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277660,9 +278013,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.8 +70: Time: 0.017 0.008 199.3 70: (ns/day) (hour/ns) -70: Performance: 12.821 1.872 +70: Performance: 30.999 0.774 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 8 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277700,9 +278053,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.172 0.086 199.9 +70: Time: 0.018 0.009 199.2 70: (ns/day) (hour/ns) -70: Performance: 3.020 7.948 +70: Performance: 28.522 0.841 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 @@ -277718,14 +278071,14 @@ 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: -70: NOTE: 25 % of the run time was spent in pair search, +70: NOTE: 38 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.000 0.000 179.9 +70: Time: 0.000 0.000 179.2 70: (ns/day) (hour/ns) -70: Performance: 521.421 0.046 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (157 ms) +70: Performance: 686.341 0.035 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (46 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277751,7 +278104,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -17569027 +70: Setting the LD random seed to -570988849 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277774,9 +278127,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.043 0.021 199.3 +70: Time: 0.018 0.009 199.1 70: (ns/day) (hour/ns) -70: Performance: 12.063 1.990 +70: Performance: 29.156 0.823 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277814,10 +278167,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.043 0.022 199.6 +70: Time: 0.017 0.008 199.2 70: (ns/day) (hour/ns) -70: Performance: 19.877 1.207 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (61 ms) +70: Performance: 51.690 0.464 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (23 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277843,7 +278196,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -20983937 +70: Setting the LD random seed to -210501633 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277866,9 +278219,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 199.6 +70: Time: 0.017 0.009 198.8 70: (ns/day) (hour/ns) -70: Performance: 16.388 1.465 +70: Performance: 29.744 0.807 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Input file: @@ -277888,7 +278241,7 @@ 70: Run end step 4 70: Run end time 0.004 ps 70: -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (24 ms) +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (13 ms) 70: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277914,7 +278267,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -240420881 +70: Setting the LD random seed to -412689 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277937,9 +278290,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.014 199.5 +70: Time: 0.019 0.009 198.9 70: (ns/day) (hour/ns) -70: Performance: 18.138 1.323 +70: Performance: 27.376 0.877 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277977,11 +278330,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.6 +70: Time: 0.017 0.009 199.3 70: (ns/day) (hour/ns) -70: Performance: 12.989 1.848 -70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (52 ms) -70: [----------] 6 tests from MdrunTerminationTest (631 ms total) +70: Performance: 30.410 0.789 +70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (25 ms) +70: [----------] 6 tests from MdrunTerminationTest (151 ms total) 70: 70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -278045,13 +278398,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.056 0.028 199.8 +70: Time: 0.029 0.015 199.4 70: (ns/day) (hour/ns) -70: Performance: 52.231 0.460 +70: Performance: 100.275 0.239 70: trr version: GMX_trn_file (single precision) 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (34 ms) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (18 ms) 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -278113,13 +278466,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.044 0.022 199.8 +70: Time: 0.027 0.014 199.5 70: (ns/day) (hour/ns) -70: Performance: 66.333 0.362 +70: Performance: 107.710 0.223 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (30 ms) -70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (64 ms total) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (17 ms) +70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (35 ms total) 70: 70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -278206,9 +278559,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.052 0.026 199.8 +70: Time: 0.027 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 56.329 0.426 +70: Performance: 109.785 0.219 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278226,9 +278579,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.120 0.060 199.9 +70: Time: 0.030 0.015 199.5 70: (ns/day) (hour/ns) -70: Performance: 12.959 1.852 +70: Performance: 51.671 0.464 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278246,13 +278599,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.037 199.8 +70: Time: 0.028 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 21.156 1.134 +70: Performance: 56.174 0.427 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (140 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (50 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -278337,9 +278690,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.029 199.7 +70: Time: 0.027 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 51.133 0.469 +70: Performance: 108.358 0.221 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278357,9 +278710,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.029 199.7 +70: Time: 0.024 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 26.962 0.890 +70: Performance: 64.081 0.375 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278377,13 +278730,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.047 0.023 199.5 +70: Time: 0.030 0.015 199.5 70: (ns/day) (hour/ns) -70: Performance: 33.231 0.722 +70: Performance: 51.308 0.468 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (94 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (49 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -278468,9 +278821,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.014 199.6 +70: Time: 0.024 0.012 199.5 70: (ns/day) (hour/ns) -70: Performance: 104.498 0.230 +70: Performance: 119.658 0.201 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278488,9 +278841,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.013 199.6 +70: Time: 0.026 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 62.007 0.387 +70: Performance: 60.743 0.395 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278508,13 +278861,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.036 0.018 199.5 +70: Time: 0.024 0.012 199.2 70: (ns/day) (hour/ns) -70: Performance: 43.047 0.558 +70: Performance: 64.492 0.372 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (73 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (45 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -278599,9 +278952,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.030 199.9 +70: Time: 0.023 0.012 199.5 70: (ns/day) (hour/ns) -70: Performance: 49.573 0.484 +70: Performance: 124.984 0.192 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278619,9 +278972,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.066 0.033 199.8 +70: Time: 0.023 0.012 199.4 70: (ns/day) (hour/ns) -70: Performance: 23.468 1.023 +70: Performance: 66.051 0.363 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278639,13 +278992,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.050 0.025 199.7 +70: Time: 0.026 0.013 199.1 70: (ns/day) (hour/ns) -70: Performance: 31.225 0.769 +70: Performance: 58.630 0.409 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (110 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (44 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -278715,9 +279068,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.029 199.8 +70: Time: 0.023 0.012 199.5 70: (ns/day) (hour/ns) -70: Performance: 51.367 0.467 +70: Performance: 125.315 0.192 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -278734,9 +279087,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.7 +70: Time: 0.024 0.012 199.5 70: (ns/day) (hour/ns) -70: Performance: 19.808 1.212 +70: Performance: 63.972 0.375 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -278753,13 +279106,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.071 0.035 199.8 +70: Time: 0.023 0.011 199.3 70: (ns/day) (hour/ns) -70: Performance: 22.037 1.089 +70: Performance: 68.293 0.351 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (122 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (43 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -278831,9 +279184,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.056 0.028 199.8 +70: Time: 0.025 0.012 199.2 70: (ns/day) (hour/ns) -70: Performance: 52.155 0.460 +70: Performance: 118.475 0.203 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -278852,9 +279205,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.031 199.8 +70: Time: 0.026 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 24.872 0.965 +70: Performance: 59.786 0.401 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -278873,13 +279226,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.478 0.239 200.0 +70: Time: 0.023 0.011 199.5 70: (ns/day) (hour/ns) -70: Performance: 3.254 7.375 +70: Performance: 68.073 0.353 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (329 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (45 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -278953,9 +279306,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.653 0.326 200.0 +70: Time: 0.036 0.018 199.6 70: (ns/day) (hour/ns) -70: Performance: 4.501 5.332 +70: Performance: 82.478 0.291 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -278972,9 +279325,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.713 0.357 200.0 +70: Time: 0.033 0.016 199.6 70: (ns/day) (hour/ns) -70: Performance: 2.181 11.005 +70: Performance: 47.584 0.504 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -278991,13 +279344,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.195 0.098 199.9 +70: Time: 0.046 0.023 199.7 70: (ns/day) (hour/ns) -70: Performance: 7.970 3.011 +70: Performance: 33.518 0.716 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (875 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (65 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -279073,9 +279426,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.029 199.7 +70: Time: 0.036 0.018 199.7 70: (ns/day) (hour/ns) -70: Performance: 51.486 0.466 +70: Performance: 81.251 0.295 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -279094,9 +279447,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.048 0.024 199.6 +70: Time: 0.033 0.016 199.6 70: (ns/day) (hour/ns) -70: Performance: 32.411 0.740 +70: Performance: 47.459 0.506 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -279115,13 +279468,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.066 0.033 199.7 +70: Time: 0.046 0.023 199.7 70: (ns/day) (hour/ns) -70: Performance: 23.671 1.014 +70: Performance: 33.764 0.711 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (108 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (65 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -279226,9 +279579,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.020 199.7 +70: Time: 0.036 0.018 199.6 70: (ns/day) (hour/ns) -70: Performance: 71.975 0.333 +70: Performance: 81.733 0.294 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279246,9 +279599,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.091 0.046 199.5 +70: Time: 0.033 0.016 199.6 70: (ns/day) (hour/ns) -70: Performance: 17.033 1.409 +70: Performance: 47.346 0.507 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279266,13 +279619,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.075 0.038 199.7 +70: Time: 0.046 0.023 199.6 70: (ns/day) (hour/ns) -70: Performance: 20.638 1.163 +70: Performance: 34.061 0.705 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (119 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (66 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -279377,9 +279730,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.051 0.026 199.6 +70: Time: 0.035 0.018 199.6 70: (ns/day) (hour/ns) -70: Performance: 57.089 0.420 +70: Performance: 83.095 0.289 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279397,9 +279750,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.029 199.7 +70: Time: 0.034 0.017 199.5 70: (ns/day) (hour/ns) -70: Performance: 26.892 0.892 +70: Performance: 45.212 0.531 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279417,13 +279770,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.067 0.033 199.7 +70: Time: 0.053 0.026 199.7 70: (ns/day) (hour/ns) -70: Performance: 23.341 1.028 +70: Performance: 29.460 0.815 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (105 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (69 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -279528,9 +279881,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.741 0.370 200.0 +70: Time: 0.027 0.014 199.6 70: (ns/day) (hour/ns) -70: Performance: 3.965 6.053 +70: Performance: 108.065 0.222 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279548,9 +279901,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.751 0.375 200.0 +70: Time: 0.034 0.017 199.7 70: (ns/day) (hour/ns) -70: Performance: 2.072 11.584 +70: Performance: 45.919 0.523 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279568,13 +279921,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.944 0.472 200.0 +70: Time: 0.047 0.024 199.6 70: (ns/day) (hour/ns) -70: Performance: 1.648 14.563 +70: Performance: 33.013 0.727 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (1278 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (62 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -279679,9 +280032,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.853 0.426 200.0 +70: Time: 0.035 0.018 199.7 70: (ns/day) (hour/ns) -70: Performance: 3.445 6.967 +70: Performance: 83.152 0.289 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279699,9 +280052,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.788 0.394 200.0 +70: Time: 0.035 0.018 199.6 70: (ns/day) (hour/ns) -70: Performance: 1.973 12.166 +70: Performance: 44.313 0.542 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279719,13 +280072,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.780 0.390 200.0 +70: Time: 0.046 0.023 199.6 70: (ns/day) (hour/ns) -70: Performance: 1.994 12.039 +70: Performance: 34.075 0.704 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (1366 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (66 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -279813,9 +280166,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.191 0.595 200.0 +70: Time: 0.034 0.017 199.6 70: (ns/day) (hour/ns) -70: Performance: 2.467 9.728 +70: Performance: 86.280 0.278 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -279832,9 +280185,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.024 0.512 200.0 +70: Time: 0.034 0.017 199.6 70: (ns/day) (hour/ns) -70: Performance: 1.518 15.808 +70: Performance: 45.363 0.529 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -279851,13 +280204,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.660 0.330 200.0 +70: Time: 0.045 0.023 199.7 70: (ns/day) (hour/ns) -70: Performance: 2.355 10.191 +70: Performance: 34.470 0.696 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (1667 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (66 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -279947,9 +280300,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.682 0.341 200.0 +70: Time: 0.034 0.017 199.6 70: (ns/day) (hour/ns) -70: Performance: 4.309 5.570 +70: Performance: 87.177 0.275 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -279968,9 +280321,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.016 199.6 +70: Time: 0.034 0.017 199.6 70: (ns/day) (hour/ns) -70: Performance: 50.100 0.479 +70: Performance: 46.323 0.518 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -279989,13 +280342,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.7 +70: Time: 0.044 0.022 199.7 70: (ns/day) (hour/ns) -70: Performance: 38.991 0.616 +70: Performance: 34.945 0.687 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (417 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (65 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -280087,9 +280440,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.056 0.028 199.8 +70: Time: 0.037 0.018 199.6 70: (ns/day) (hour/ns) -70: Performance: 52.151 0.460 +70: Performance: 79.871 0.300 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -280106,9 +280459,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.047 0.024 199.8 +70: Time: 0.031 0.015 199.6 70: (ns/day) (hour/ns) -70: Performance: 32.802 0.732 +70: Performance: 50.183 0.478 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -280125,13 +280478,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.065 0.033 199.8 +70: Time: 0.046 0.023 199.6 70: (ns/day) (hour/ns) -70: Performance: 23.841 1.007 +70: Performance: 33.975 0.706 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (98 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (66 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -280225,9 +280578,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.019 199.7 +70: Time: 0.031 0.015 199.5 70: (ns/day) (hour/ns) -70: Performance: 75.401 0.318 +70: Performance: 95.093 0.252 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -280246,9 +280599,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.061 0.031 199.8 +70: Time: 0.034 0.017 199.6 70: (ns/day) (hour/ns) -70: Performance: 25.475 0.942 +70: Performance: 45.532 0.527 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -280267,13 +280620,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.072 0.036 199.9 +70: Time: 0.045 0.022 199.6 70: (ns/day) (hour/ns) -70: Performance: 21.545 1.114 +70: Performance: 34.714 0.691 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (129 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (66 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -280424,9 +280777,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.692 0.346 200.0 +70: Time: 0.027 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 4.241 5.658 +70: Performance: 107.404 0.223 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280446,9 +280799,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.478 0.239 199.9 +70: Time: 0.030 0.015 199.4 70: (ns/day) (hour/ns) -70: Performance: 3.250 7.384 +70: Performance: 51.862 0.463 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280468,13 +280821,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.079 0.039 199.8 +70: Time: 0.036 0.018 199.5 70: (ns/day) (hour/ns) -70: Performance: 19.756 1.215 +70: Performance: 42.708 0.562 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (709 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (66 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -280625,9 +280978,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.030 199.5 +70: Time: 0.027 0.014 199.3 70: (ns/day) (hour/ns) -70: Performance: 49.426 0.486 +70: Performance: 107.301 0.224 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280647,9 +281000,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.051 0.025 199.6 +70: Time: 0.024 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 30.619 0.784 +70: Performance: 64.474 0.372 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280669,13 +281022,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.104 0.052 199.8 +70: Time: 0.043 0.021 199.6 70: (ns/day) (hour/ns) -70: Performance: 14.941 1.606 +70: Performance: 36.226 0.663 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (133 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (66 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -280826,9 +281179,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.029 199.5 +70: Time: 0.027 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 49.984 0.480 +70: Performance: 107.391 0.223 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280848,9 +281201,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.063 0.031 199.7 +70: Time: 0.024 0.012 199.0 70: (ns/day) (hour/ns) -70: Performance: 24.758 0.969 +70: Performance: 64.796 0.370 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280870,13 +281223,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.096 0.048 199.8 +70: Time: 0.041 0.021 199.6 70: (ns/day) (hour/ns) -70: Performance: 16.244 1.477 +70: Performance: 37.582 0.639 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (160 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (65 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -281027,9 +281380,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.044 0.022 199.6 +70: Time: 0.028 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 66.618 0.360 +70: Performance: 102.791 0.233 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281049,9 +281402,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.066 0.033 199.7 +70: Time: 0.025 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 23.618 1.016 +70: Performance: 61.923 0.388 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281071,13 +281424,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.291 0.146 199.9 +70: Time: 0.042 0.021 199.6 70: (ns/day) (hour/ns) -70: Performance: 5.335 4.499 +70: Performance: 37.344 0.643 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (253 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (66 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -281211,9 +281564,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.028 199.7 +70: Time: 0.029 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 51.633 0.465 +70: Performance: 101.449 0.237 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281232,9 +281585,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.052 0.026 199.5 +70: Time: 0.027 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 30.092 0.798 +70: Performance: 58.346 0.411 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281253,13 +281606,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.047 0.023 199.7 +70: Time: 0.026 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 33.260 0.722 +70: Performance: 59.661 0.402 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (139 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (74 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -281395,9 +281748,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.087 0.043 199.8 +70: Time: 0.039 0.020 199.6 70: (ns/day) (hour/ns) -70: Performance: 33.874 0.709 +70: Performance: 74.789 0.321 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -281418,9 +281771,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.017 199.5 +70: Time: 0.029 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 46.076 0.521 +70: Performance: 54.026 0.444 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -281441,13 +281794,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.037 0.019 199.3 +70: Time: 0.030 0.015 199.4 70: (ns/day) (hour/ns) -70: Performance: 41.713 0.575 +70: Performance: 52.299 0.459 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (198 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (134 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -281585,9 +281938,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.061 0.031 199.7 +70: Time: 0.032 0.016 199.6 70: (ns/day) (hour/ns) -70: Performance: 47.855 0.502 +70: Performance: 90.464 0.265 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281606,9 +281959,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.072 0.036 199.7 +70: Time: 0.026 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 21.661 1.108 +70: Performance: 58.603 0.410 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281627,13 +281980,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.035 199.8 +70: Time: 0.025 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 22.124 1.085 +70: Performance: 61.787 0.388 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (155 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (72 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -281773,9 +282126,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.035 199.7 +70: Time: 0.032 0.016 199.5 70: (ns/day) (hour/ns) -70: Performance: 42.514 0.565 +70: Performance: 90.565 0.265 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -281796,9 +282149,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.066 0.033 199.7 +70: Time: 0.027 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 23.602 1.017 +70: Performance: 56.750 0.423 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -281819,14 +282172,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.8 +70: Time: 0.026 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 20.345 1.180 +70: Performance: 60.072 0.400 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (182 ms) -70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (8970 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (86 ms) +70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (1569 ms total) 70: 70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -281945,9 +282298,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.045 0.023 199.2 +70: Time: 0.034 0.017 199.3 70: (ns/day) (hour/ns) -70: Performance: 65.138 0.368 +70: Performance: 86.392 0.278 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281965,9 +282318,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.098 0.049 199.6 +70: Time: 0.032 0.016 199.1 70: (ns/day) (hour/ns) -70: Performance: 15.783 1.521 +70: Performance: 48.694 0.493 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281985,13 +282338,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.105 0.053 199.8 +70: Time: 0.030 0.015 199.3 70: (ns/day) (hour/ns) -70: Performance: 14.760 1.626 +70: Performance: 51.581 0.465 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (150 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (66 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -282108,9 +282461,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.096 0.048 199.7 +70: Time: 0.033 0.016 199.4 70: (ns/day) (hour/ns) -70: Performance: 30.606 0.784 +70: Performance: 89.077 0.269 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282128,9 +282481,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.089 0.045 199.6 +70: Time: 0.035 0.018 199.2 70: (ns/day) (hour/ns) -70: Performance: 17.393 1.380 +70: Performance: 44.118 0.544 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282148,13 +282501,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.105 0.053 199.8 +70: Time: 0.032 0.016 199.3 70: (ns/day) (hour/ns) -70: Performance: 14.749 1.627 +70: Performance: 48.049 0.499 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (177 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (67 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -282271,9 +282624,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.110 0.055 199.7 +70: Time: 0.040 0.020 199.7 70: (ns/day) (hour/ns) -70: Performance: 26.757 0.897 +70: Performance: 72.472 0.331 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282291,9 +282644,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.141 0.070 199.8 +70: Time: 0.043 0.021 199.6 70: (ns/day) (hour/ns) -70: Performance: 11.055 2.171 +70: Performance: 36.189 0.663 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282311,13 +282664,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.203 0.102 199.8 +70: Time: 0.039 0.020 199.2 70: (ns/day) (hour/ns) -70: Performance: 7.636 3.143 +70: Performance: 39.458 0.608 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (261 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (78 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -282434,9 +282787,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.117 0.059 199.8 +70: Time: 0.041 0.021 199.6 70: (ns/day) (hour/ns) -70: Performance: 25.062 0.958 +70: Performance: 71.646 0.335 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282454,9 +282807,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.115 0.058 199.8 +70: Time: 0.041 0.020 199.6 70: (ns/day) (hour/ns) -70: Performance: 13.484 1.780 +70: Performance: 38.232 0.628 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282474,13 +282827,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.132 0.066 199.8 +70: Time: 0.057 0.029 199.4 70: (ns/day) (hour/ns) -70: Performance: 11.811 2.032 +70: Performance: 27.131 0.885 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (215 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (86 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -282580,9 +282933,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.021 199.5 +70: Time: 0.035 0.017 199.4 70: (ns/day) (hour/ns) -70: Performance: 71.282 0.337 +70: Performance: 84.128 0.285 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282599,9 +282952,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.019 199.1 +70: Time: 0.032 0.016 199.2 70: (ns/day) (hour/ns) -70: Performance: 40.215 0.597 +70: Performance: 48.031 0.500 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282618,13 +282971,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.5 +70: Time: 0.047 0.023 199.6 70: (ns/day) (hour/ns) -70: Performance: 41.026 0.585 +70: Performance: 33.186 0.723 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (105 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (87 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -282726,9 +283079,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.021 199.5 +70: Time: 0.050 0.025 199.6 70: (ns/day) (hour/ns) -70: Performance: 71.330 0.336 +70: Performance: 58.351 0.411 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -282747,9 +283100,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.066 0.033 199.5 +70: Time: 0.035 0.018 199.3 70: (ns/day) (hour/ns) -70: Performance: 23.562 1.019 +70: Performance: 44.034 0.545 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -282768,13 +283121,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.031 199.5 +70: Time: 0.034 0.017 199.5 70: (ns/day) (hour/ns) -70: Performance: 25.083 0.957 +70: Performance: 45.408 0.529 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (208 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (152 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -282878,9 +283231,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.031 199.7 +70: Time: 0.039 0.019 199.5 70: (ns/day) (hour/ns) -70: Performance: 47.563 0.505 +70: Performance: 75.448 0.318 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282897,9 +283250,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.2 +70: Time: 0.036 0.018 198.7 70: (ns/day) (hour/ns) -70: Performance: 38.537 0.623 +70: Performance: 42.677 0.562 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282916,13 +283269,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.037 0.019 199.4 +70: Time: 0.058 0.029 199.7 70: (ns/day) (hour/ns) -70: Performance: 41.593 0.577 +70: Performance: 26.642 0.901 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (103 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (92 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -283028,9 +283381,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.039 0.020 199.5 +70: Time: 0.155 0.077 199.8 70: (ns/day) (hour/ns) -70: Performance: 74.438 0.322 +70: Performance: 18.957 1.266 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 @@ -283049,9 +283402,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.047 0.024 199.3 +70: Time: 0.037 0.019 199.1 70: (ns/day) (hour/ns) -70: Performance: 32.749 0.733 +70: Performance: 41.989 0.572 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -283070,14 +283423,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.021 199.6 +70: Time: 0.037 0.018 199.5 70: (ns/day) (hour/ns) -70: Performance: 37.465 0.641 +70: Performance: 42.064 0.571 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (103 ms) -70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1326 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (146 ms) +70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (778 ms total) 70: 70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -283153,9 +283506,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.6 +70: Time: 0.026 0.013 199.3 70: (ns/day) (hour/ns) -70: Performance: 73.571 0.326 +70: Performance: 111.359 0.216 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283172,9 +283525,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.034 199.7 +70: Time: 0.025 0.012 199.4 70: (ns/day) (hour/ns) -70: Performance: 22.594 1.062 +70: Performance: 62.567 0.384 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283191,13 +283544,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.068 0.034 199.7 +70: Time: 0.025 0.013 199.3 70: (ns/day) (hour/ns) -70: Performance: 22.927 1.047 +70: Performance: 62.080 0.387 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (115 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (47 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -283273,9 +283626,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.035 199.7 +70: Time: 0.034 0.017 199.4 70: (ns/day) (hour/ns) -70: Performance: 41.692 0.576 +70: Performance: 86.039 0.279 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283294,9 +283647,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.030 199.8 +70: Time: 0.025 0.012 199.4 70: (ns/day) (hour/ns) -70: Performance: 26.327 0.912 +70: Performance: 62.416 0.385 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283315,13 +283668,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.080 0.040 199.7 +70: Time: 0.024 0.012 199.4 70: (ns/day) (hour/ns) -70: Performance: 19.483 1.232 +70: Performance: 64.000 0.375 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (125 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (50 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -283405,9 +283758,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.072 0.036 199.7 +70: Time: 0.030 0.015 199.5 70: (ns/day) (hour/ns) -70: Performance: 40.832 0.588 +70: Performance: 97.296 0.247 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283424,9 +283777,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.075 0.037 199.8 +70: Time: 0.035 0.017 199.4 70: (ns/day) (hour/ns) -70: Performance: 20.754 1.156 +70: Performance: 44.477 0.540 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283443,13 +283796,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.084 0.042 199.8 +70: Time: 0.043 0.021 199.6 70: (ns/day) (hour/ns) -70: Performance: 18.523 1.296 +70: Performance: 36.268 0.662 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (136 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (63 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -283535,9 +283888,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.089 0.045 199.7 +70: Time: 0.035 0.017 199.5 70: (ns/day) (hour/ns) -70: Performance: 32.942 0.729 +70: Performance: 84.123 0.285 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283556,9 +283909,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.035 199.7 +70: Time: 0.034 0.017 199.4 70: (ns/day) (hour/ns) -70: Performance: 22.355 1.074 +70: Performance: 45.375 0.529 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283577,13 +283930,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.035 199.7 +70: Time: 0.044 0.022 199.6 70: (ns/day) (hour/ns) -70: Performance: 22.411 1.071 +70: Performance: 35.293 0.680 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (139 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (66 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -283657,9 +284010,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.043 199.8 +70: Time: 0.047 0.024 199.7 70: (ns/day) (hour/ns) -70: Performance: 34.386 0.698 +70: Performance: 62.370 0.385 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283676,9 +284029,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.084 0.042 199.9 +70: Time: 0.046 0.023 199.7 70: (ns/day) (hour/ns) -70: Performance: 18.484 1.298 +70: Performance: 33.883 0.708 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283695,13 +284048,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.097 0.048 199.7 +70: Time: 0.057 0.028 199.6 70: (ns/day) (hour/ns) -70: Performance: 16.034 1.497 +70: Performance: 27.317 0.879 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (154 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (84 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -283777,9 +284130,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.082 0.041 199.8 +70: Time: 0.047 0.024 199.6 70: (ns/day) (hour/ns) -70: Performance: 35.812 0.670 +70: Performance: 61.754 0.389 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283798,9 +284151,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.086 0.043 199.9 +70: Time: 0.046 0.023 199.6 70: (ns/day) (hour/ns) -70: Performance: 17.975 1.335 +70: Performance: 34.085 0.704 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283819,13 +284172,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.095 0.048 199.7 +70: Time: 0.055 0.028 199.5 70: (ns/day) (hour/ns) -70: Performance: 16.271 1.475 +70: Performance: 28.127 0.853 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (153 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (83 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -283899,9 +284252,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.086 0.043 199.8 +70: Time: 0.047 0.023 199.6 70: (ns/day) (hour/ns) -70: Performance: 34.131 0.703 +70: Performance: 62.793 0.382 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283918,9 +284271,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.042 199.9 +70: Time: 0.046 0.023 199.7 70: (ns/day) (hour/ns) -70: Performance: 18.302 1.311 +70: Performance: 33.997 0.706 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283937,13 +284290,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.096 0.048 199.8 +70: Time: 0.058 0.029 199.5 70: (ns/day) (hour/ns) -70: Performance: 16.226 1.479 +70: Performance: 26.824 0.895 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (154 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (83 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -284019,9 +284372,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.043 199.8 +70: Time: 0.047 0.024 199.6 70: (ns/day) (hour/ns) -70: Performance: 34.396 0.698 +70: Performance: 61.979 0.387 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -284040,9 +284393,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.087 0.044 199.8 +70: Time: 0.047 0.023 199.6 70: (ns/day) (hour/ns) -70: Performance: 17.866 1.343 +70: Performance: 33.272 0.721 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -284061,14 +284414,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.092 0.046 199.6 +70: Time: 0.055 0.028 199.5 70: (ns/day) (hour/ns) -70: Performance: 16.955 1.415 +70: Performance: 28.065 0.855 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (153 ms) -70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1132 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (84 ms) +70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (563 ms total) 70: 70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284155,9 +284508,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.035 199.8 +70: Time: 0.028 0.014 199.2 70: (ns/day) (hour/ns) -70: Performance: 42.278 0.568 +70: Performance: 104.011 0.231 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284175,9 +284528,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.074 0.037 199.8 +70: Time: 0.026 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 20.966 1.145 +70: Performance: 60.423 0.397 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284195,13 +284548,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.034 199.7 +70: Time: 0.026 0.013 199.1 70: (ns/day) (hour/ns) -70: Performance: 22.586 1.063 +70: Performance: 58.698 0.409 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (138 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms) 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284286,9 +284639,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.036 199.8 +70: Time: 0.056 0.028 199.7 70: (ns/day) (hour/ns) -70: Performance: 40.447 0.593 +70: Performance: 52.598 0.456 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284306,9 +284659,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.046 0.023 199.8 +70: Time: 0.056 0.028 199.7 70: (ns/day) (hour/ns) -70: Performance: 33.692 0.712 +70: Performance: 27.545 0.871 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284326,14 +284679,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.057 0.028 199.6 +70: Time: 0.033 0.017 199.3 70: (ns/day) (hour/ns) -70: Performance: 27.296 0.879 +70: Performance: 46.496 0.516 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (100 ms) -70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (239 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (82 ms) +70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (131 ms total) 70: 70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284409,9 +284762,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.3 +70: Time: 0.028 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 77.122 0.311 +70: Performance: 105.978 0.226 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284428,9 +284781,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.033 0.016 199.4 +70: Time: 0.030 0.015 199.4 70: (ns/day) (hour/ns) -70: Performance: 47.271 0.508 +70: Performance: 51.397 0.467 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284447,13 +284800,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.072 0.036 199.7 +70: Time: 0.025 0.013 199.4 70: (ns/day) (hour/ns) -70: Performance: 21.671 1.107 +70: Performance: 61.907 0.388 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (83 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (50 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284527,9 +284880,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.072 0.036 199.8 +70: Time: 0.027 0.014 199.5 70: (ns/day) (hour/ns) -70: Performance: 40.795 0.588 +70: Performance: 107.791 0.223 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284546,9 +284899,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.034 199.8 +70: Time: 0.045 0.023 199.6 70: (ns/day) (hour/ns) -70: Performance: 22.552 1.064 +70: Performance: 34.281 0.700 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284565,13 +284918,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.043 199.7 +70: Time: 0.028 0.014 199.4 70: (ns/day) (hour/ns) -70: Performance: 18.219 1.317 +70: Performance: 55.088 0.436 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (126 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (58 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -284655,9 +285008,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.070 0.035 199.7 +70: Time: 0.034 0.017 199.6 70: (ns/day) (hour/ns) -70: Performance: 41.643 0.576 +70: Performance: 86.357 0.278 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284674,9 +285027,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.080 0.040 199.8 +70: Time: 0.033 0.016 199.5 70: (ns/day) (hour/ns) -70: Performance: 19.390 1.238 +70: Performance: 47.534 0.505 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284693,13 +285046,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.074 0.037 199.7 +70: Time: 0.067 0.034 199.7 70: (ns/day) (hour/ns) -70: Performance: 20.985 1.144 +70: Performance: 23.149 1.037 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (125 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (75 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -284783,9 +285136,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.034 199.6 +70: Time: 0.036 0.018 199.6 70: (ns/day) (hour/ns) -70: Performance: 42.754 0.561 +70: Performance: 80.777 0.297 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284802,9 +285155,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.069 0.035 199.8 +70: Time: 0.027 0.013 199.5 70: (ns/day) (hour/ns) -70: Performance: 22.490 1.067 +70: Performance: 57.630 0.416 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284821,13 +285174,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.083 0.041 199.8 +70: Time: 0.030 0.015 199.5 70: (ns/day) (hour/ns) -70: Performance: 18.804 1.276 +70: Performance: 51.474 0.466 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (126 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (56 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -284901,9 +285254,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.093 0.047 199.9 +70: Time: 0.048 0.024 199.6 70: (ns/day) (hour/ns) -70: Performance: 31.419 0.764 +70: Performance: 61.367 0.391 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284920,9 +285273,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.077 0.039 199.9 +70: Time: 0.044 0.022 199.6 70: (ns/day) (hour/ns) -70: Performance: 20.130 1.192 +70: Performance: 35.033 0.685 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284939,13 +285292,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.102 0.051 199.8 +70: Time: 0.057 0.029 199.5 70: (ns/day) (hour/ns) -70: Performance: 15.250 1.574 +70: Performance: 26.986 0.889 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (155 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (84 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -285019,9 +285372,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.092 0.046 199.9 +70: Time: 0.044 0.022 199.5 70: (ns/day) (hour/ns) -70: Performance: 31.959 0.751 +70: Performance: 66.815 0.359 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285038,9 +285391,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.095 0.047 199.9 +70: Time: 0.044 0.022 199.6 70: (ns/day) (hour/ns) -70: Performance: 16.415 1.462 +70: Performance: 34.926 0.687 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285057,13 +285410,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.102 0.051 199.9 +70: Time: 0.057 0.028 199.5 70: (ns/day) (hour/ns) -70: Performance: 15.181 1.581 +70: Performance: 27.364 0.877 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (165 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (83 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -285139,9 +285492,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.095 0.047 199.9 +70: Time: 0.047 0.023 199.7 70: (ns/day) (hour/ns) -70: Performance: 31.059 0.773 +70: Performance: 62.540 0.384 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285158,9 +285511,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.090 0.045 199.9 +70: Time: 0.081 0.041 199.8 70: (ns/day) (hour/ns) -70: Performance: 17.251 1.391 +70: Performance: 19.109 1.256 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285177,14 +285530,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.097 0.048 199.8 +70: Time: 0.047 0.023 199.4 70: (ns/day) (hour/ns) -70: Performance: 16.062 1.494 +70: Performance: 33.112 0.725 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (156 ms) -70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (939 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (96 ms) +70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (505 ms total) 70: 70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 70: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285268,9 +285621,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.103 0.052 199.8 +70: Time: 0.042 0.021 199.6 70: (ns/day) (hour/ns) -70: Performance: 28.445 0.844 +70: Performance: 69.585 0.345 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285287,9 +285640,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.085 0.043 199.7 +70: Time: 0.039 0.019 199.5 70: (ns/day) (hour/ns) -70: Performance: 18.283 1.313 +70: Performance: 40.096 0.599 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285306,14 +285659,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.096 0.048 199.7 +70: Time: 0.034 0.017 199.3 70: (ns/day) (hour/ns) -70: Performance: 16.210 1.481 +70: Performance: 45.217 0.531 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (158 ms) -70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (158 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (66 ms) +70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (66 ms total) 70: 70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285418,9 +285771,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.115 0.057 199.7 +70: Time: 0.042 0.021 199.6 70: (ns/day) (hour/ns) -70: Performance: 25.567 0.939 +70: Performance: 69.990 0.343 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285438,9 +285791,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.113 0.057 199.8 +70: Time: 0.043 0.022 199.6 70: (ns/day) (hour/ns) -70: Performance: 13.725 1.749 +70: Performance: 35.803 0.670 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285458,13 +285811,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.127 0.063 199.9 +70: Time: 0.042 0.021 199.5 70: (ns/day) (hour/ns) -70: Performance: 12.285 1.954 +70: Performance: 37.269 0.644 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (195 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (72 ms) 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -285567,9 +285920,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.112 0.056 199.9 +70: Time: 0.044 0.022 199.7 70: (ns/day) (hour/ns) -70: Performance: 26.195 0.916 +70: Performance: 67.263 0.357 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285587,9 +285940,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.114 0.057 199.9 +70: Time: 0.050 0.025 199.7 70: (ns/day) (hour/ns) -70: Performance: 13.657 1.757 +70: Performance: 30.861 0.778 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285607,18 +285960,18 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.128 0.064 199.8 +70: Time: 0.068 0.034 199.6 70: (ns/day) (hour/ns) -70: Performance: 12.172 1.972 +70: Performance: 22.785 1.053 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (191 ms) -70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (386 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (92 ms) +70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (165 ms total) 70: 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -70: Setting the AWH bias MC random seed to 2100985333 +70: Setting the AWH bias MC random seed to -562600323 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285649,7 +286002,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to 2134897387 +70: Setting the AWH bias MC random seed to -10011788 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285734,9 +286087,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.111 0.056 199.7 +70: Time: 0.059 0.029 199.5 70: (ns/day) (hour/ns) -70: Performance: 26.447 0.907 +70: Performance: 49.818 0.482 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285753,9 +286106,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.6 +70: Time: 0.050 0.025 199.4 70: (ns/day) (hour/ns) -70: Performance: 20.434 1.175 +70: Performance: 31.048 0.773 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285772,15 +286125,15 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.074 0.037 199.6 +70: Time: 0.049 0.025 199.4 70: (ns/day) (hour/ns) -70: Performance: 21.023 1.142 +70: Performance: 31.680 0.758 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (169 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (103 ms) 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -70: Setting the AWH bias MC random seed to -1091715073 +70: Setting the AWH bias MC random seed to -537002066 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285811,7 +286164,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -214010409 +70: Setting the AWH bias MC random seed to 1592917887 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285896,9 +286249,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.062 0.031 199.2 +70: Time: 0.253 0.127 199.9 70: (ns/day) (hour/ns) -70: Performance: 47.246 0.508 +70: Performance: 11.596 2.070 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285915,9 +286268,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.134 0.067 199.7 +70: Time: 0.064 0.032 199.5 70: (ns/day) (hour/ns) -70: Performance: 11.619 2.066 +70: Performance: 24.211 0.991 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285934,14 +286287,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.135 0.068 199.7 +70: Time: 0.078 0.039 199.6 70: (ns/day) (hour/ns) -70: Performance: 11.508 2.086 +70: Performance: 19.908 1.206 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (199 ms) -70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (368 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (221 ms) +70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (325 ms total) 70: 70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 70: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -286039,9 +286392,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.149 0.074 199.9 +70: Time: 0.064 0.032 199.5 70: (ns/day) (hour/ns) -70: Performance: 19.718 1.217 +70: Performance: 45.572 0.527 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -286058,9 +286411,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.096 0.048 199.9 +70: Time: 0.043 0.022 199.5 70: (ns/day) (hour/ns) -70: Performance: 16.215 1.480 +70: Performance: 35.679 0.673 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -286077,14 +286430,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.122 0.061 199.7 +70: Time: 0.046 0.023 199.0 70: (ns/day) (hour/ns) -70: Performance: 12.739 1.884 +70: Performance: 33.943 0.707 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (239 ms) -70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (239 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (103 ms) +70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (103 ms total) 70: 70: [----------] 3 tests from Checking/InitialConstraintsTest 70: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -286116,7 +286469,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -1725511 +70: Setting the LD random seed to -1343832066 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286143,11 +286496,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.3 +70: Time: 0.023 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 8.570 2.800 +70: Performance: 14.813 1.620 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (30 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (15 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/1 70: Number of degrees of freedom in T-Coupling group rest is 11.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -286177,7 +286530,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -1107329095 +70: Setting the LD random seed to -134218321 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286204,11 +286557,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.048 0.024 199.7 +70: Time: 0.022 0.011 199.4 70: (ns/day) (hour/ns) -70: Performance: 7.177 3.344 +70: Performance: 15.946 1.505 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (29 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (14 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -286244,7 +286597,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to 1810751225 +70: Setting the LD random seed to -134242305 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286271,17 +286624,17 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.5 +70: Time: 0.019 0.009 199.2 70: (ns/day) (hour/ns) -70: Performance: 9.001 2.666 +70: Performance: 18.191 1.319 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (24 ms) -70: [----------] 3 tests from Checking/InitialConstraintsTest (84 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (13 ms) +70: [----------] 3 tests from Checking/InitialConstraintsTest (42 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 76 tests from 13 test suites ran. (14821 ms total) +70: [==========] 76 tests from 13 test suites ran. (4732 ms total) 70: [ PASSED ] 76 tests. -70/96 Test #70: MdrunIOTests ................................. Passed 15.02 sec +70/96 Test #70: MdrunIOTests ................................. Passed 4.91 sec test 71 Start 71: MdrunTestsOneRank @@ -286292,7 +286645,7 @@ 71: [----------] Global test environment set-up. 71: [----------] 1 test from CompelTest 71: [ RUN ] CompelTest.SwapCanRun -71: Setting the LD random seed to -268551265 +71: Setting the LD random seed to -537138827 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286377,13 +286730,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 30 % of the run time was spent in pair search, +71: NOTE: 34 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.290 0.145 199.9 +71: Time: 0.179 0.089 199.8 71: (ns/day) (hour/ns) -71: Performance: 8.921 2.690 +71: Performance: 14.506 1.654 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -286409,15 +286762,15 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 24 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.191 0.096 199.8 +71: Time: 0.118 0.059 199.8 71: (ns/day) (hour/ns) -71: Performance: 13.555 1.771 -71: [ OK ] CompelTest.SwapCanRun (507 ms) -71: [----------] 1 test from CompelTest (507 ms total) +71: Performance: 21.859 1.098 +71: [ OK ] CompelTest.SwapCanRun (392 ms) +71: [----------] 1 test from CompelTest (392 ms total) 71: 71: [----------] 6 tests from BondedInteractionsTest 71: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -286426,7 +286779,7 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -151855369 +71: Setting the LD random seed to 1134030572 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286451,8 +286804,6 @@ 71: 71: 71: There were 3 NOTEs -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286469,21 +286820,23 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 25 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 186.2 +71: Time: 0.000 0.000 187.4 71: (ns/day) (hour/ns) -71: Performance: 396.486 0.061 -71: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) +71: Performance: 599.980 0.040 +71: +71: This run will generate roughly 0 Mb of data +71: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -281334066 +71: Setting the LD random seed to 1652424030 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286507,9 +286860,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: There were 3 NOTEs -71: 71: This run will generate roughly 0 Mb of data +71: +71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286526,21 +286879,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 186.1 +71: Time: 0.000 0.000 186.0 71: (ns/day) (hour/ns) -71: Performance: 456.983 0.053 -71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (9 ms) +71: Performance: 706.409 0.034 +71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (3 ms) 71: [ RUN ] BondedInteractionsTest.NormalAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -8391874 +71: Setting the LD random seed to -4243493 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286583,21 +286936,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 185.2 +71: Time: 0.000 0.000 188.2 71: (ns/day) (hour/ns) -71: Performance: 514.755 0.047 -71: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +71: Performance: 561.842 0.043 +71: [ OK ] BondedInteractionsTest.NormalAngleWorks (2 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -872423430 +71: Setting the LD random seed to -67481994 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286640,21 +286993,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 183.0 +71: Time: 0.000 0.000 187.7 71: (ns/day) (hour/ns) -71: Performance: 505.422 0.047 -71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) +71: Performance: 620.527 0.039 +71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (2 ms) 71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -12847361 +71: Setting the LD random seed to 1924624039 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286697,18 +287050,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: +71: NOTE: 19 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 198.2 +71: Time: 0.000 0.000 185.0 71: (ns/day) (hour/ns) -71: Performance: 48.532 0.495 -71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) +71: Performance: 663.714 0.036 +71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (2 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -71438373 +71: Setting the LD random seed to -278407361 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286716,8 +287072,6 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although @@ -286735,6 +287089,8 @@ 71: 71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286751,15 +287107,15 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 185.7 +71: Time: 0.000 0.000 184.3 71: (ns/day) (hour/ns) -71: Performance: 423.845 0.057 -71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) -71: [----------] 6 tests from BondedInteractionsTest (40 ms total) +71: Performance: 730.621 0.033 +71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (3 ms) +71: [----------] 6 tests from BondedInteractionsTest (17 ms total) 71: 71: [----------] 2 tests from BoxDeformationTest 71: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -286777,21 +287133,21 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to 1305468766 +71: Setting the LD random seed to -203163172 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: 71: Excluding 1 bonded neighbours molecule type 'Argon' 71: -71: Setting gen_seed to -4134 +71: Setting gen_seed to -33759233 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group rest is 33.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: There were 3 NOTEs -71: 71: This run will generate roughly 0 Mb of data +71: +71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286806,15 +287162,15 @@ 71: starting mdrun 'Argon' 71: 0 steps, 0.0 ps. 71: -71: NOTE: 26 % of the run time was spent in pair search, +71: NOTE: 27 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 164.0 +71: Time: 0.000 0.000 171.8 71: (ns/day) (hour/ns) -71: Performance: 1094.827 0.022 +71: Performance: 1042.843 0.023 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) 71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -286825,7 +287181,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -135315585 +71: Setting the LD random seed to -541074505 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286839,14 +287195,14 @@ 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: 71: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 +71: +71: There were 2 NOTEs 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 71: 71: Estimate for the relative computational load of the PME mesh part: 0.20 71: 71: This run will generate roughly 0 Mb of data -71: -71: There were 2 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286864,12 +287220,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.093 0.046 199.7 +71: Time: 0.059 0.029 199.6 71: (ns/day) (hour/ns) -71: Performance: 78.044 0.308 +71: Performance: 123.150 0.195 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (193 ms) -71: [----------] 2 tests from BoxDeformationTest (201 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (221 ms) +71: [----------] 2 tests from BoxDeformationTest (225 ms total) 71: 71: [----------] 1 test from PositionRestraintCommTest 71: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -286883,7 +287239,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -53052674 +71: Setting the LD random seed to 2109595631 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286958,16 +287314,16 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 11 % of the run time was spent in pair search, +71: NOTE: 13 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.286 0.143 199.9 +71: Time: 0.173 0.087 199.9 71: (ns/day) (hour/ns) -71: Performance: 13.290 1.806 +71: Performance: 21.971 1.092 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (341 ms) -71: [----------] 1 test from PositionRestraintCommTest (341 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (287 ms) +71: [----------] 1 test from PositionRestraintCommTest (287 ms total) 71: 71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -286976,7 +287332,7 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 484990943 +71: Setting the LD random seed to -683252483 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -286996,12 +287352,6 @@ 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.94 -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287011,6 +287361,12 @@ 71: 71: There were 3 NOTEs 71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.94 +71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -287029,15 +287385,15 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 4.933 2.467 200.0 +71: Time: 0.031 0.016 199.4 71: (ns/day) (hour/ns) -71: Performance: 0.175 137.036 +71: Performance: 27.751 0.865 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 1769946815 +71: Setting the LD random seed to -3244290 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -287063,8 +287419,6 @@ 71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287073,6 +287427,8 @@ 71: 71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287090,9 +287446,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.083 0.042 199.8 +71: Time: 0.026 0.013 199.3 71: (ns/day) (hour/ns) -71: Performance: 10.390 2.310 +71: Performance: 32.685 0.734 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -287100,14 +287456,14 @@ 71: 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (3084 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (396 ms) 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -873991233 +71: Setting the LD random seed to -536873218 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -287133,8 +287489,6 @@ 71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287143,6 +287497,8 @@ 71: 71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287160,15 +287516,15 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.077 0.039 199.7 +71: Time: 0.029 0.015 199.3 71: (ns/day) (hour/ns) -71: Performance: 11.187 2.145 +71: Performance: 29.386 0.817 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 1550687585 +71: Setting the LD random seed to 2144107628 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -287195,6 +287551,8 @@ 71: 71: 71: +71: There were 3 NOTEs +71: 71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 @@ -287202,8 +287560,6 @@ 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: This run will generate roughly 0 Mb of data -71: -71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -287223,17 +287579,17 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.070 0.035 199.7 +71: Time: 0.030 0.015 199.5 71: (ns/day) (hour/ns) -71: Performance: 12.372 1.940 +71: Performance: 29.122 0.824 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (109 ms) -71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (3194 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (47 ms) +71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (444 ms total) 71: 71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -287242,7 +287598,7 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 2132803326 +71: Setting the LD random seed to 1069461375 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations @@ -287282,15 +287638,15 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.122 0.061 199.7 +71: Time: 0.041 0.021 199.5 71: (ns/day) (hour/ns) -71: Performance: 7.054 3.403 +71: Performance: 21.005 1.143 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -285221889 +71: Setting the LD random seed to 1986370418 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations @@ -287332,17 +287688,17 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.109 0.055 199.8 +71: Time: 0.036 0.018 199.4 71: (ns/day) (hour/ns) -71: Performance: 7.886 3.043 +71: Performance: 24.070 0.997 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (148 ms) -71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (148 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (47 ms) +71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (47 ms total) 71: 71: [----------] 12 tests from FreezeWorks/FreezeGroupTest 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -287388,14 +287744,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287405,6 +287753,14 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287422,12 +287778,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.077 0.038 199.8 +71: Time: 0.027 0.014 199.3 71: (ns/day) (hour/ns) -71: Performance: 20.248 1.185 +71: Performance: 56.624 0.424 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (47 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (20 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -287470,6 +287826,14 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287479,14 +287843,6 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING -71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287504,12 +287860,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.072 0.036 199.8 +71: Time: 0.025 0.013 198.8 71: (ns/day) (hour/ns) -71: Performance: 21.543 1.114 +71: Performance: 61.249 0.392 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (48 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (19 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -287553,6 +287909,14 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287562,14 +287926,6 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING -71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287587,12 +287943,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.049 0.025 199.6 +71: Time: 0.026 0.013 199.2 71: (ns/day) (hour/ns) -71: Performance: 31.433 0.764 +71: Performance: 59.980 0.400 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (35 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (19 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -287670,12 +288026,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.067 0.034 199.6 +71: Time: 0.024 0.012 199.3 71: (ns/day) (hour/ns) -71: Performance: 23.184 1.035 +71: Performance: 64.233 0.374 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (43 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (18 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -287718,6 +288074,12 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287728,12 +288090,6 @@ 71: 71: There was 1 WARNING 71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -287752,12 +288108,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.057 0.028 199.6 +71: Time: 0.024 0.012 199.1 71: (ns/day) (hour/ns) -71: Performance: 27.442 0.875 +71: Performance: 63.768 0.376 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (41 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (19 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 71: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 71: Parrinello-Rahman is not implemented in md-vv. @@ -287834,12 +288190,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.069 0.035 199.6 +71: Time: 0.026 0.013 199.2 71: (ns/day) (hour/ns) -71: Performance: 22.437 1.070 +71: Performance: 60.386 0.397 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (48 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (22 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -287912,12 +288268,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.070 0.035 199.6 +71: Time: 0.025 0.013 199.2 71: (ns/day) (hour/ns) -71: Performance: 22.263 1.078 +71: Performance: 61.077 0.393 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (47 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (23 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -287990,12 +288346,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.061 0.031 199.3 +71: Time: 0.025 0.013 199.1 71: (ns/day) (hour/ns) -71: Performance: 25.368 0.946 +71: Performance: 62.100 0.386 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (47 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -288031,14 +288387,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288048,6 +288396,14 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288066,12 +288422,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.073 0.036 199.7 +71: Time: 0.024 0.012 199.4 71: (ns/day) (hour/ns) -71: Performance: 21.372 1.123 +71: Performance: 64.063 0.375 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (65 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (35 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -288107,14 +288463,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288124,6 +288472,14 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288142,12 +288498,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.056 0.028 199.6 +71: Time: 0.025 0.013 199.3 71: (ns/day) (hour/ns) -71: Performance: 27.799 0.863 +71: Performance: 61.771 0.389 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (63 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (34 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -288183,14 +288539,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288200,6 +288548,14 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288218,13 +288574,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.033 0.016 199.5 +71: Time: 0.024 0.012 199.2 71: (ns/day) (hour/ns) -71: Performance: 47.679 0.503 +71: Performance: 64.019 0.375 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (47 ms) -71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (538 ms total) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (33 ms) +71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (269 ms total) 71: 71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -288250,7 +288606,7 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -134284359 +71: Setting gen_seed to -1075914066 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -288280,11 +288636,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.033 0.017 199.6 +71: Time: 0.025 0.012 199.2 71: (ns/day) (hour/ns) -71: Performance: 93.368 0.257 +71: Performance: 124.613 0.193 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (53 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (16 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -288308,7 +288664,7 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to 2146675415 +71: Setting gen_seed to -67119202 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -288317,9 +288673,9 @@ 71: Net Acceleration in Y direction, will not be corrected 71: Net Acceleration in Z direction, will not be corrected 71: -71: There were 3 NOTEs -71: 71: This run will generate roughly 0 Mb of data +71: +71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -288337,11 +288693,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.028 0.014 199.5 +71: Time: 0.025 0.012 199.5 71: (ns/day) (hour/ns) -71: Performance: 112.036 0.214 +71: Performance: 124.430 0.193 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (21 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (15 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -288365,9 +288721,11 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -541364392 +71: Setting gen_seed to -25747539 71: 71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -288376,8 +288734,6 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -288395,11 +288751,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.034 0.017 199.6 +71: Time: 0.023 0.012 199.3 71: (ns/day) (hour/ns) -71: Performance: 90.195 0.266 +71: Performance: 132.908 0.181 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (22 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (14 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -288423,7 +288779,7 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to 2139018931 +71: Setting gen_seed to -168722501 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -288452,19 +288808,19 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.138 0.069 199.9 +71: Time: 0.027 0.013 199.4 71: (ns/day) (hour/ns) -71: Performance: 22.477 1.068 +71: Performance: 115.261 0.208 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (73 ms) -71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (171 ms total) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (17 ms) +71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (64 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 29 tests from 8 test suites ran. (5296 ms total) +71: [==========] 29 tests from 8 test suites ran. (1939 ms total) 71: [ PASSED ] 28 tests. 71: [ SKIPPED ] 1 test, listed below: 71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -71/96 Test #71: MdrunTestsOneRank ............................ Passed 5.59 sec +71/96 Test #71: MdrunTestsOneRank ............................ Passed 2.19 sec test 72 Start 72: MdrunTestsTwoRanks @@ -288475,7 +288831,7 @@ 72: [----------] Global test environment set-up. 72: [----------] 1 test from CompelTest 72: [ RUN ] CompelTest.SwapCanRun -72: Setting the LD random seed to 2013249534 +72: Setting the LD random seed to -1367351299 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -288522,8 +288878,6 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: -72: This run will generate roughly 1 Mb of data -72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 72: Removing center of mass motion in the presence of position restraints 72: might cause artifacts. When you are using position restraints to @@ -288537,6 +288891,8 @@ 72: 72: 72: There were 2 NOTEs +72: +72: This run will generate roughly 1 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Update groups can not be used for this system because there are three or more consecutively coupled constraints @@ -288563,19 +288919,19 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 3.0%. -72: The balanceable part of the MD step is 15%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.4%. +72: Average load imbalance: 0.8%. +72: The balanceable part of the MD step is 21%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.2%. 72: 72: -72: NOTE: 6 % of the run time was spent in domain decomposition, -72: 23 % of the run time was spent in pair search, +72: NOTE: 7 % of the run time was spent in domain decomposition, +72: 26 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.476 0.119 399.6 +72: Time: 0.325 0.081 399.6 72: (ns/day) (hour/ns) -72: Performance: 10.878 2.206 +72: Performance: 15.937 1.506 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -288601,15 +288957,15 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 16 % of the run time was spent in pair search, +72: NOTE: 19 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.378 0.094 399.6 +72: Time: 0.217 0.054 399.4 72: (ns/day) (hour/ns) -72: Performance: 13.714 1.750 -72: [ OK ] CompelTest.SwapCanRun (474 ms) -72: [----------] 1 test from CompelTest (494 ms total) +72: Performance: 23.876 1.005 +72: [ OK ] CompelTest.SwapCanRun (400 ms) +72: [----------] 1 test from CompelTest (400 ms total) 72: 72: [----------] 6 tests from BondedInteractionsTest 72: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -288618,7 +288974,7 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -84415490 +72: Setting the LD random seed to -1082196035 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288661,25 +289017,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 19 % of the run time was spent in domain decomposition, -72: 15 % of the run time was spent in pair search, +72: NOTE: 18 % of the run time was spent in domain decomposition, +72: 27 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 16 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options -72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 380.3 +72: Time: 0.001 0.000 380.1 72: (ns/day) (hour/ns) -72: Performance: 258.479 0.093 -72: [ OK ] BondedInteractionsTest.NormalBondWorks (10 ms) +72: Performance: 340.911 0.070 +72: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 2079227321 +72: Setting the LD random seed to -76220547 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288722,25 +289075,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 21 % of the run time was spent in domain decomposition, -72: 12 % of the run time was spent in pair search, +72: NOTE: 26 % of the run time was spent in domain decomposition, +72: 16 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 11 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options -72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 378.7 +72: Time: 0.001 0.000 379.4 72: (ns/day) (hour/ns) -72: Performance: 311.731 0.077 -72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (10 ms) +72: Performance: 439.791 0.055 +72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (3 ms) 72: [ RUN ] BondedInteractionsTest.NormalAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -1342185817 +72: Setting the LD random seed to -411100049 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288764,9 +289114,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: There were 3 NOTEs -72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288783,25 +289133,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 23 % of the run time was spent in domain decomposition, -72: 13 % of the run time was spent in pair search, +72: NOTE: 24 % of the run time was spent in domain decomposition, +72: 16 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 16 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options -72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 381.9 +72: Time: 0.001 0.000 377.2 72: (ns/day) (hour/ns) -72: Performance: 273.294 0.088 -72: [ OK ] BondedInteractionsTest.NormalAngleWorks (7 ms) +72: Performance: 453.268 0.053 +72: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 1870607807 +72: Setting the LD random seed to -134746377 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288825,9 +289172,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: There were 3 NOTEs -72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288845,29 +289192,28 @@ 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: 72: NOTE: 21 % of the run time was spent in domain decomposition, -72: 12 % of the run time was spent in pair search, +72: 14 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 9 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options -72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 369.1 +72: Time: 0.001 0.000 381.6 72: (ns/day) (hour/ns) -72: Performance: 330.797 0.073 -72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (8 ms) +72: Performance: 327.065 0.073 +72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms) 72: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -1374158915 +72: Setting the LD random seed to -412618786 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'butane' 72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: 72: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although @@ -288884,11 +289230,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288905,25 +289249,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 21 % of the run time was spent in domain decomposition, -72: 13 % of the run time was spent in pair search, +72: NOTE: 20 % of the run time was spent in domain decomposition, +72: 14 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 5 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options -72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 375.9 +72: Time: 0.001 0.000 378.6 72: (ns/day) (hour/ns) -72: Performance: 333.690 0.072 -72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) +72: Performance: 340.270 0.071 +72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -1141915905 +72: Setting the LD random seed to -1076507676 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288947,9 +289288,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: There were 3 NOTEs -72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288966,19 +289307,16 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 19 % of the run time was spent in domain decomposition, -72: 12 % of the run time was spent in pair search, +72: NOTE: 20 % of the run time was spent in domain decomposition, +72: 16 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 6 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options -72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 376.2 +72: Time: 0.001 0.000 378.3 72: (ns/day) (hour/ns) -72: Performance: 310.264 0.077 -72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (9 ms) -72: [----------] 6 tests from BondedInteractionsTest (53 ms total) +72: Performance: 396.703 0.060 +72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (3 ms) +72: [----------] 6 tests from BondedInteractionsTest (21 ms total) 72: 72: [----------] 2 tests from BoxDeformationTest 72: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -288996,13 +289334,13 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -1074348181 +72: Setting the LD random seed to 1603272383 72: 72: Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: -72: Setting gen_seed to -1078010146 +72: Setting gen_seed to 267304945 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group rest is 33.00 @@ -289025,16 +289363,19 @@ 72: starting mdrun 'Argon' 72: 0 steps, 0.0 ps. 72: -72: NOTE: 24 % of the run time was spent in domain decomposition, -72: 21 % of the run time was spent in pair search, +72: NOTE: 23 % of the run time was spent in domain decomposition, +72: 18 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 6 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.001 0.000 317.4 +72: Time: 0.001 0.000 326.0 72: (ns/day) (hour/ns) -72: Performance: 642.532 0.037 +72: Performance: 918.600 0.026 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (11 ms) +72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) 72: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -289045,7 +289386,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -75505667 +72: Setting the LD random seed to -4595741 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289064,9 +289405,9 @@ 72: 72: Estimate for the relative computational load of the PME mesh part: 0.20 72: -72: This run will generate roughly 0 Mb of data 72: 72: There were 2 NOTEs +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289085,19 +289426,19 @@ 72: 72: 72: Dynamic load balancing report: -72: DLB got disabled because it was unsuitable to use. -72: Average load imbalance: 7.5%. -72: The balanceable part of the MD step is 46%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 3.4%. +72: DLB was off during the run due to low measured imbalance. +72: Average load imbalance: 2.1%. +72: The balanceable part of the MD step is 44%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.9%. 72: 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.120 0.030 397.9 +72: Time: 0.087 0.022 399.0 72: (ns/day) (hour/ns) -72: Performance: 120.661 0.199 +72: Performance: 166.367 0.144 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (182 ms) -72: [----------] 2 tests from BoxDeformationTest (193 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (206 ms) +72: [----------] 2 tests from BoxDeformationTest (209 ms total) 72: 72: [----------] 1 test from PositionRestraintCommTest 72: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -289111,7 +289452,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -1965590017 +72: Setting the LD random seed to -68755457 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289153,6 +289494,11 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: Chain0: 2.207 2.168 7.330 +72: Chain1: 2.228 2.186 2.401 +72: Chain0: 2.207 2.168 7.330 +72: Chain1: 2.228 2.186 2.401 +72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Removing center of mass motion in the presence of position restraints 72: might cause artifacts. When you are using position restraints to @@ -289163,11 +289509,6 @@ 72: 72: There was 1 WARNING 72: -72: Chain0: 2.207 2.168 7.330 -72: Chain1: 2.228 2.186 2.401 -72: Chain0: 2.207 2.168 7.330 -72: Chain1: 2.228 2.186 2.401 -72: 72: This run will generate roughly 1 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -289186,16 +289527,16 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 26 % of the run time was spent communicating energies, +72: NOTE: 25 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.366 0.092 399.5 +72: Time: 0.241 0.060 399.5 72: (ns/day) (hour/ns) -72: Performance: 20.771 1.155 +72: Performance: 31.495 0.762 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (337 ms) -72: [----------] 1 test from PositionRestraintCommTest (337 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (287 ms) +72: [----------] 1 test from PositionRestraintCommTest (287 ms total) 72: 72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -289204,7 +289545,7 @@ 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 1610477370 +72: Setting the LD random seed to -9506241 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -289256,19 +289597,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 47 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.142 0.036 398.7 +72: Time: 0.055 0.014 398.4 72: (ns/day) (hour/ns) -72: Performance: 12.113 1.981 +72: Performance: 31.293 0.767 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -268566614 +72: Setting the LD random seed to -297814609 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -289292,8 +289633,6 @@ 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 72: -72: Estimate for the relative computational load of the PME mesh part: 0.94 -72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289303,6 +289642,8 @@ 72: 72: There were 3 NOTEs 72: +72: Estimate for the relative computational load of the PME mesh part: 0.94 +72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -289320,35 +289661,35 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.240 0.060 399.3 +72: Time: 0.049 0.012 398.1 72: (ns/day) (hour/ns) -72: Performance: 7.199 3.334 +72: Performance: 35.165 0.682 +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: trr version: GMX_trn_file (single precision) -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +72: 72: -72: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: trr version: GMX_trn_file (single precision) -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: -72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (545 ms) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (388 ms) 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -72: +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 1374142207 +72: Setting the LD random seed to -1646788651 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -289365,6 +289706,14 @@ 72: 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' +72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: +72: Estimate for the relative computational load of the PME mesh part: 0.94 +72: +72: This run will generate roughly 0 Mb of data 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -289375,14 +289724,6 @@ 72: 72: 72: -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: -72: Estimate for the relative computational load of the PME mesh part: 0.94 -72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -289400,19 +289741,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.188 0.047 399.1 +72: Time: 0.051 0.013 398.4 72: (ns/day) (hour/ns) -72: Performance: 9.173 2.616 +72: Performance: 33.936 0.707 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 1072823543 +72: Setting the LD random seed to -1078866689 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -289436,6 +289777,7 @@ 72: Calculating fourier grid dimensions for X Y Z 72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 72: +72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 @@ -289445,7 +289787,6 @@ 72: 72: 72: There were 3 NOTEs -72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -289466,36 +289807,36 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 41 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.184 0.046 399.4 +72: Time: 0.050 0.013 398.6 72: (ns/day) (hour/ns) -72: Performance: 9.393 2.555 +72: Performance: 34.153 0.703 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (133 ms) -72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (680 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file +72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (44 ms) +72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (433 ms total) 72: 72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -552599625 +72: Setting the LD random seed to -1101725713 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 non-bonded parameter combinations @@ -289538,28 +289879,26 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.150 0.037 399.1 +72: Time: 0.077 0.019 398.7 72: (ns/day) (hour/ns) -72: Performance: 11.521 2.083 +72: Performance: 22.438 1.070 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -287318529 -72: Generating 1-4 interactions: fudge = 0.5 +72: Setting the LD random seed to -88080548 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro' -72: -72: This run will generate roughly 0 Mb of data 72: Pull group 1 'FirstWaterMolecule' has 3 atoms 72: Pull group 2 'SecondWaterMolecule' has 3 atoms 72: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -289569,6 +289908,8 @@ 72: 2 3 5 1.112 nm 1.000 nm 72: 72: There was 1 NOTE +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -289587,27 +289928,27 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 49 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.140 0.035 399.2 +72: Time: 0.072 0.018 398.6 72: (ns/day) (hour/ns) -72: Performance: 12.280 1.954 +72: Performance: 23.950 1.002 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (111 ms) -72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (111 ms total) +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (46 ms) +72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (46 ms total) 72: 72: [----------] 12 tests from FreezeWorks/FreezeGroupTest 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -289689,23 +290030,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 6.2%. -72: The balanceable part of the MD step is 54%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 3.3%. +72: Average load imbalance: 2.7%. +72: The balanceable part of the MD step is 52%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.4%. 72: 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.099 0.025 398.8 +72: Time: 0.057 0.014 398.9 72: (ns/day) (hour/ns) -72: Performance: 31.454 0.763 +72: Performance: 54.217 0.443 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (35 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (22 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -289748,6 +290089,14 @@ 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: +72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -289757,14 +290106,6 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: -72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289784,23 +290125,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 4.7%. +72: Average load imbalance: 2.1%. 72: The balanceable part of the MD step is 54%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.5%. +72: Part of the total run time spent waiting due to load imbalance: 1.1%. 72: 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.093 0.023 398.2 +72: Time: 0.048 0.012 398.7 72: (ns/day) (hour/ns) -72: Performance: 33.275 0.721 +72: Performance: 64.227 0.374 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (36 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (19 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -289844,6 +290185,14 @@ 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: +72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -289853,14 +290202,6 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: -72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289880,25 +290221,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 5.0%. +72: Average load imbalance: 3.7%. 72: The balanceable part of the MD step is 52%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.6%. +72: Part of the total run time spent waiting due to load imbalance: 1.9%. 72: 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.323 0.081 399.7 +72: Time: 0.049 0.012 398.1 72: (ns/day) (hour/ns) -72: Performance: 9.633 2.491 -72: +72: Performance: 63.011 0.381 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (91 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -289909,15 +290246,6 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -289938,16 +290266,6 @@ 72: determining the Verlet buffer size 72: 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -289957,6 +290275,29 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING +72: +72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (19 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/alanine_vacuo.gro' +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289976,23 +290317,29 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 4.4%. -72: The balanceable part of the MD step is 56%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.4%. +72: Average load imbalance: 11.2%. +72: The balanceable part of the MD step is 53%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 5.9%. +72: +72: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +72: in the domain decomposition. +72: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +72: You can also consider manually changing the decomposition (option -dd); +72: e.g. by using fewer domains along the box dimension in which there is +72: considerable inhomogeneity in the simulated system. 72: -72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.105 0.026 398.8 +72: Time: 0.052 0.013 397.8 72: (ns/day) (hour/ns) -72: Performance: 29.474 0.814 +72: Performance: 59.617 0.403 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (41 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (20 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -290035,6 +290382,14 @@ 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: +72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290044,14 +290399,6 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING -72: -72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -290071,27 +290418,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 3.1%. +72: Average load imbalance: 3.7%. 72: The balanceable part of the MD step is 56%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.8%. +72: Part of the total run time spent waiting due to load imbalance: 2.1%. 72: 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.092 0.023 397.6 +72: Time: 0.049 0.012 398.5 72: (ns/day) (hour/ns) -72: Performance: 33.448 0.718 -72: +72: Performance: 62.775 0.382 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (35 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 -72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290102,15 +290443,6 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -290125,16 +290457,6 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290146,6 +290468,31 @@ 72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +72: +72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (19 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 +72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/alanine_vacuo.gro' +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: 72: Using 2 MPI processes @@ -290161,18 +290508,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.212 0.053 399.3 +72: Time: 0.060 0.015 398.8 72: (ns/day) (hour/ns) -72: Performance: 14.627 1.641 +72: Performance: 52.040 0.461 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (69 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (24 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -290244,18 +290591,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.243 0.061 399.4 +72: Time: 0.061 0.015 398.6 72: (ns/day) (hour/ns) -72: Performance: 12.778 1.878 +72: Performance: 50.987 0.471 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (74 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (24 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -290293,14 +290640,6 @@ 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: -72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290310,6 +290649,14 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -290327,19 +290674,16 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.089 0.022 398.8 +72: Time: 0.049 0.012 398.8 72: (ns/day) (hour/ns) -72: Performance: 34.857 0.689 -72: +72: Performance: 63.753 0.376 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (39 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290350,14 +290694,10 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: -72: turning H bonds into constraints... +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (21 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 +72: Generating 1-4 interactions: fudge = 0.5 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -290372,8 +290712,6 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290383,6 +290721,17 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 72: @@ -290391,8 +290740,6 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: 72: Using 2 MPI processes @@ -290408,18 +290755,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.084 0.021 398.8 +72: Time: 0.048 0.012 398.6 72: (ns/day) (hour/ns) -72: Performance: 36.887 0.651 +72: Performance: 63.989 0.375 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (51 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (34 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -290455,6 +290802,14 @@ 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: +72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290464,14 +290819,6 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: -72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -290489,18 +290836,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.222 0.056 399.6 +72: Time: 0.051 0.013 398.5 72: (ns/day) (hour/ns) -72: Performance: 13.965 1.719 +72: Performance: 61.131 0.393 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (87 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (34 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -290513,13 +290860,6 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -290534,8 +290874,6 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290545,6 +290883,15 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 72: @@ -290574,15 +290921,15 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.071 0.018 398.4 +72: Time: 0.056 0.014 397.9 72: (ns/day) (hour/ns) -72: Performance: 43.653 0.550 +72: Performance: 55.311 0.434 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (49 ms) -72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (611 ms total) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (36 ms) +72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (278 ms total) 72: 72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -290602,15 +290949,6 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generated 3 of the 3 1-4 parameter combinations -72: -72: Excluding 2 bonded neighbours molecule type 'SOL' -72: -72: Setting gen_seed to -1216876546 -72: -72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -290619,8 +290957,6 @@ 72: Net Acceleration in Z direction, will not be corrected 72: 72: There were 3 NOTEs -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -290634,27 +290970,38 @@ 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 8 steps, 0.0 ps. +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' +72: +72: Setting gen_seed to -604112809 +72: +72: Velocities were taken from a Maxwell distribution at 0 K +72: +72: This run will generate roughly 0 Mb of data 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 4.2%. -72: The balanceable part of the MD step is 39%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.6%. +72: Average load imbalance: 4.8%. +72: The balanceable part of the MD step is 28%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.3%. 72: 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.167 0.042 399.1 +72: Time: 0.054 0.014 398.5 72: (ns/day) (hour/ns) -72: Performance: 37.272 0.644 +72: Performance: 114.111 0.210 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (48 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (17 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -290678,7 +291025,7 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -322304017 +72: Setting gen_seed to -80915585 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -290709,21 +291056,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.0%. -72: The balanceable part of the MD step is 42%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.0%. +72: Average load imbalance: 0.3%. +72: The balanceable part of the MD step is 43%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.1%. 72: 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.078 0.020 398.3 +72: Time: 0.050 0.013 398.7 72: (ns/day) (hour/ns) -72: Performance: 78.902 0.304 +72: Performance: 123.266 0.195 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (25 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (16 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -290747,7 +291094,7 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 2046693326 +72: Setting gen_seed to 1811447231 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -290758,8 +291105,6 @@ 72: Net Acceleration in Z direction, will not be corrected 72: 72: There were 3 NOTEs -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -290774,26 +291119,28 @@ 72: starting mdrun 'spc2' 72: 8 steps, 0.0 ps. 72: +72: This run will generate roughly 0 Mb of data +72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.2%. -72: The balanceable part of the MD step is 47%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.1%. +72: Average load imbalance: 0.7%. +72: The balanceable part of the MD step is 40%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.3%. 72: 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.078 0.020 398.8 +72: Time: 0.050 0.013 398.0 72: (ns/day) (hour/ns) -72: Performance: 79.279 0.303 +72: Performance: 123.847 0.194 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (25 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (16 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -290811,15 +291158,6 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generated 3 of the 3 1-4 parameter combinations -72: -72: Excluding 2 bonded neighbours molecule type 'SOL' -72: -72: Setting gen_seed to 2013095892 -72: -72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: Net Acceleration in X direction, will not be corrected @@ -290827,8 +291165,6 @@ 72: Net Acceleration in Z direction, will not be corrected 72: 72: There were 3 NOTEs -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -290842,35 +291178,46 @@ 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'spc2' 72: 8 steps, 0.0 ps. +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' +72: +72: Setting gen_seed to 1587527093 +72: +72: Velocities were taken from a Maxwell distribution at 0 K +72: +72: This run will generate roughly 0 Mb of data 72: 72: Writing final coordinates. 72: 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.8%. -72: The balanceable part of the MD step is 56%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.4%. +72: Average load imbalance: 2.5%. +72: The balanceable part of the MD step is 50%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.2%. 72: 72: 72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.058 0.015 397.6 +72: Time: 0.053 0.013 397.9 72: (ns/day) (hour/ns) -72: Performance: 106.708 0.225 +72: Performance: 115.872 0.207 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (19 ms) -72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (118 ms total) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (17 ms) +72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (68 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 29 tests from 8 test suites ran. (2812 ms total) +72: [==========] 29 tests from 8 test suites ran. (2021 ms total) 72: [ PASSED ] 28 tests. 72: [ SKIPPED ] 1 test, listed below: 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 3.10 sec +72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 2.27 sec test 73 Start 73: MdrunSingleRankAlgorithmsTests @@ -290913,7 +291260,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Alanine dipeptide in vacuo' 73: 200 steps, 0.4 ps. -73: Setting the LD random seed to -1073752081 +73: Setting the LD random seed to -808060102 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -290948,11 +291295,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.132 0.066 199.8 +73: Time: 0.039 0.020 199.6 73: (ns/day) (hour/ns) -73: Performance: 526.125 0.046 -73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (98 ms) -73: [----------] 1 test from DispersionCorrectionTest (98 ms total) +73: Performance: 1755.032 0.014 +73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (38 ms) +73: [----------] 1 test from DispersionCorrectionTest (38 ms total) 73: 73: [----------] 1 test from OriresTest 73: [ RUN ] OriresTest.OriresCanRun @@ -290980,7 +291327,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 73: 10 steps, 0.0 ps. -73: Setting the LD random seed to -8519811 +73: Setting the LD random seed to -413753859 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -291009,11 +291356,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.060 0.030 199.5 +73: Time: 0.031 0.016 199.4 73: (ns/day) (hour/ns) -73: Performance: 63.383 0.379 -73: [ OK ] OriresTest.OriresCanRun (406 ms) -73: [----------] 1 test from OriresTest (406 ms total) +73: Performance: 121.746 0.197 +73: [ OK ] OriresTest.OriresCanRun (249 ms) +73: [----------] 1 test from OriresTest (249 ms total) 73: 73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -291046,7 +291393,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -8525827 +73: Setting the LD random seed to -1074283521 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291067,13 +291414,13 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.127 0.063 199.8 +73: Time: 0.038 0.019 199.5 73: (ns/day) (hour/ns) -73: Performance: 71.498 0.336 +73: Performance: 239.361 0.100 73: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 73: -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (818 ms) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (711 ms) 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 73: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 73: The supported numbers are > 1. @@ -291118,7 +291465,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to 2071961567 +73: Setting the LD random seed to 2146950117 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291137,18 +291484,18 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.058 0.029 199.6 +73: Time: 0.033 0.017 199.5 73: (ns/day) (hour/ns) -73: Performance: 156.758 0.153 +73: Performance: 272.476 0.088 73: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (292 ms) -73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1110 ms total) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (246 ms) +73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (957 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 5 tests from 3 test suites ran. (1676 ms total) +73: [==========] 5 tests from 3 test suites ran. (1311 ms total) 73: [ PASSED ] 5 tests. -73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 1.87 sec +73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 1.49 sec test 74 Start 74: Minimize1RankTests @@ -291184,8 +291531,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291195,6 +291540,8 @@ 74: 74: 74: There were 4 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291220,7 +291567,7 @@ 74: Maximum force = 1.8629774e+02 on atom 13 74: Norm of force = 8.7722025e+01 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (184 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (189 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291286,7 +291633,7 @@ 74: Maximum force = 4.2726288e+02 on atom 13 74: Norm of force = 1.8452569e+02 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (152 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (176 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291299,8 +291646,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 20503 of the 20503 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 1 +74: Generated 20503 of the 20503 non-bonded parameter combinations 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291352,7 +291699,7 @@ 74: Maximum force = 9.9988652e+03 on atom 9 74: Norm of force = 4.6166996e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (60 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (36 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291365,8 +291712,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291425,7 +291772,7 @@ 74: Maximum force = 7.4208774e+03 on atom 9 74: Norm of force = 3.5692949e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (54 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (35 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291507,7 +291854,7 @@ 74: Maximum force = 4.5702271e+02 on atom 17 74: Norm of force = 1.8327542e+02 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (6 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291555,6 +291902,8 @@ 74: 74: 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 6 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291564,8 +291913,6 @@ 74: 74: 74: There were 6 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -291596,8 +291943,8 @@ 74: Maximum force = 2.1834641e+02 on atom 17 74: Norm of force = 7.9223860e+01 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) -74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (475 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (6 ms) +74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (450 ms total) 74: 74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -291617,6 +291964,8 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291626,8 +291975,6 @@ 74: 74: 74: There were 3 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291650,7 +291997,7 @@ 74: Maximum force = 4.0132279e+00 on atom 1 74: Norm of force = 1.6383933e+00 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291704,7 +292051,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291766,7 +292113,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291779,8 +292126,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 20503 of the 20503 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 1 +74: Generated 20503 of the 20503 non-bonded parameter combinations 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291796,14 +292143,14 @@ 74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: COM removal frequency is set to (4). -74: cation frequency of 100. +74: Other settings require a global communication frequency of 100. 74: Note that this will require additional global communication steps, 74: which will reduce performance when using multiple ranks. 74: Consider setting nstcomm to a multiple of 100. 74: 74: 74: There were 4 NOTEs -74: Other settings require a global communi +74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -291830,7 +292177,7 @@ 74: Maximum force = 9.9704248e+03 on atom 9 74: Norm of force = 4.6227543e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (53 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (41 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291897,7 +292244,7 @@ 74: Maximum force = 7.5018242e+03 on atom 9 74: Norm of force = 3.6139019e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (52 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (33 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291980,13 +292327,13 @@ 74: Maximum force = 1.2685490e+04 on atom 10 74: Norm of force = 6.0643616e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (50 ms) -74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (172 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (34 ms) +74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (121 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 12 tests from 2 test suites ran. (682 ms total) +74: [==========] 12 tests from 2 test suites ran. (619 ms total) 74: [ PASSED ] 12 tests. -74/96 Test #74: Minimize1RankTests ........................... Passed 0.96 sec +74/96 Test #74: Minimize1RankTests ........................... Passed 0.87 sec test 75 Start 75: Minimize2RankTests @@ -292058,7 +292405,7 @@ 75: Maximum force = 1.8629736e+02 on atom 13 75: Norm of force = 8.7722017e+01 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (168 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (195 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -292124,7 +292471,7 @@ 75: Maximum force = 4.2726562e+02 on atom 13 75: Norm of force = 1.8452687e+02 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (145 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (172 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -292190,7 +292537,7 @@ 75: Maximum force = 9.9988643e+03 on atom 9 75: Norm of force = 4.6166993e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (62 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (36 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -292203,8 +292550,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generating 1-4 interactions: fudge = 1 75: Generated 20503 of the 20503 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 1 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -292263,7 +292610,7 @@ 75: Maximum force = 7.4208867e+03 on atom 9 75: Norm of force = 3.5692995e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (59 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (35 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -292345,7 +292692,7 @@ 75: Maximum force = 4.5703659e+02 on atom 17 75: Norm of force = 1.8328020e+02 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (13 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (6 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -292393,6 +292740,8 @@ 75: 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 6 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292402,8 +292751,6 @@ 75: 75: 75: There were 6 NOTEs -75: -75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used @@ -292434,8 +292781,8 @@ 75: Maximum force = 2.1834634e+02 on atom 17 75: Norm of force = 7.9223849e+01 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (17 ms) -75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (467 ms total) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (7 ms) +75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (453 ms total) 75: 75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -292488,7 +292835,7 @@ 75: Maximum force = 4.0132279e+00 on atom 3 75: Norm of force = 1.6383933e+00 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (10 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -292542,7 +292889,7 @@ 75: Maximum force = 2.5781672e+00 on atom 3 75: Norm of force = 1.0525324e+00 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (7 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -292564,6 +292911,8 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292575,9 +292924,7 @@ 75: There were 3 NOTEs 75: 75: There was 1 WARNING -75: -75: This run will generate roughly 0 Mb of data -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (1 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -292590,8 +292937,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 +75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -292641,7 +292988,7 @@ 75: Maximum force = 9.9704229e+03 on atom 9 75: Norm of force = 4.6227558e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (61 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (34 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -292654,8 +293001,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 20503 of the 20503 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 1 +75: Generated 20503 of the 20503 non-bonded parameter combinations 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -292708,7 +293055,7 @@ 75: Maximum force = 7.5018237e+03 on atom 9 75: Norm of force = 3.6139019e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (67 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (34 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -292740,7 +293087,7 @@ 75: 75: 75: -75: MinimizationTest_WithinTolerances_5_input.mdp]: +75: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, @@ -292751,15 +293098,15 @@ 75: There were 4 NOTEs 75: 75: There was 1 WARNING -75: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_Energy +75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms) -75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (199 ms total) +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (32 ms) +75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (111 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 12 tests from 2 test suites ran. (717 ms total) +75: [==========] 12 tests from 2 test suites ran. (625 ms total) 75: [ PASSED ] 12 tests. -75/96 Test #75: Minimize2RankTests ........................... Passed 0.99 sec +75/96 Test #75: Minimize2RankTests ........................... Passed 0.87 sec test 76 Start 76: MdrunNonIntegratorTests @@ -292780,9 +293127,9 @@ 76: 76: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 76: total useful -76: Ewald all geom. 4xM 8.494 8.4940 0.1401 0.0741 -76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) -76: [----------] 1 test from NonbondedBenchTest (15 ms total) +76: Ewald all geom. 4xM 7.102 7.1019 0.1676 0.0887 +76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (12 ms) +76: [----------] 1 test from NonbondedBenchTest (12 ms total) 76: 76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -292836,9 +293183,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.066 0.033 199.8 +76: Time: 0.033 0.016 199.5 76: (ns/day) (hour/ns) -76: Performance: 44.461 0.540 +76: Performance: 89.341 0.269 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -292855,18 +293202,18 @@ 76: trr version: GMX_trn_file (single precision) 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 27 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.2 +76: Time: 0.000 0.000 191.3 76: (ns/day) (hour/ns) -76: Performance: 3735.957 0.006 +76: Performance: 6229.114 0.004 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (45 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (23 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -292918,9 +293265,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.078 0.039 199.9 +76: Time: 0.027 0.014 199.5 76: (ns/day) (hour/ns) -76: Performance: 37.711 0.636 +76: Performance: 107.905 0.222 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -292936,18 +293283,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 27 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.5 +76: Time: 0.000 0.000 190.6 76: (ns/day) (hour/ns) -76: Performance: 3807.536 0.006 +76: Performance: 6883.345 0.003 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (47 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (19 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -292993,9 +293340,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.073 0.037 199.9 +76: Time: 0.035 0.018 199.6 76: (ns/day) (hour/ns) -76: Performance: 40.036 0.599 +76: Performance: 83.374 0.288 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 @@ -293012,18 +293359,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 27 % of the run time was spent in pair search, +76: NOTE: 31 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.5 +76: Time: 0.001 0.000 193.9 76: (ns/day) (hour/ns) -76: Performance: 3662.660 0.007 +76: Performance: 3997.790 0.006 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (44 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (23 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -293071,9 +293418,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.073 0.037 199.9 +76: Time: 0.025 0.013 199.6 76: (ns/day) (hour/ns) -76: Performance: 40.088 0.599 +76: Performance: 115.849 0.207 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293090,18 +293437,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 26 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.8 +76: Time: 0.000 0.000 191.2 76: (ns/day) (hour/ns) -76: Performance: 3660.483 0.007 +76: Performance: 6273.517 0.004 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (43 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (18 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -293162,9 +293509,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.075 0.038 199.8 +76: Time: 0.027 0.014 199.5 76: (ns/day) (hour/ns) -76: Performance: 39.072 0.614 +76: Performance: 108.599 0.221 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293180,18 +293527,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 28 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.5 +76: Time: 0.001 0.000 192.1 76: (ns/day) (hour/ns) -76: Performance: 3556.925 0.007 +76: Performance: 5194.430 0.005 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (190 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (209 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -293252,9 +293599,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.102 0.051 199.9 +76: Time: 0.037 0.019 199.7 76: (ns/day) (hour/ns) -76: Performance: 28.794 0.834 +76: Performance: 79.130 0.303 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293270,18 +293617,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 25 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.1 +76: Time: 0.001 0.000 192.6 76: (ns/day) (hour/ns) -76: Performance: 3720.165 0.006 +76: Performance: 4287.122 0.006 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (185 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (199 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -293336,9 +293683,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.069 0.035 199.8 +76: Time: 0.026 0.013 199.5 76: (ns/day) (hour/ns) -76: Performance: 42.341 0.567 +76: Performance: 111.830 0.215 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 @@ -293355,18 +293702,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 31 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 193.4 +76: Time: 0.001 0.000 190.9 76: (ns/day) (hour/ns) -76: Performance: 3180.482 0.008 +76: Performance: 4464.198 0.005 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (172 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (196 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -293423,9 +293770,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.070 0.035 199.8 +76: Time: 0.027 0.013 199.6 76: (ns/day) (hour/ns) -76: Performance: 42.091 0.570 +76: Performance: 109.631 0.219 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -293442,18 +293789,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 30 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 193.6 +76: Time: 0.001 0.000 191.4 76: (ns/day) (hour/ns) -76: Performance: 2994.941 0.008 +76: Performance: 4928.475 0.005 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (175 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (199 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -293539,9 +293886,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.078 0.039 199.7 +76: Time: 0.024 0.012 199.5 76: (ns/day) (hour/ns) -76: Performance: 37.661 0.637 +76: Performance: 119.607 0.201 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293559,18 +293906,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.7 +76: Time: 0.001 0.000 193.3 76: (ns/day) (hour/ns) -76: Performance: 1910.262 0.013 +76: Performance: 3136.759 0.008 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (56 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (24 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -293656,9 +294003,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.078 0.039 199.7 +76: Time: 0.026 0.013 199.2 76: (ns/day) (hour/ns) -76: Performance: 37.766 0.635 +76: Performance: 114.445 0.210 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293676,18 +294023,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 27 % of the run time was spent in pair search, +76: NOTE: 30 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 194.9 +76: Time: 0.001 0.001 194.2 76: (ns/day) (hour/ns) -76: Performance: 1933.645 0.012 +76: Performance: 2864.060 0.008 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (55 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (23 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -293766,9 +294113,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.075 0.038 199.7 +76: Time: 0.028 0.014 199.5 76: (ns/day) (hour/ns) -76: Performance: 39.093 0.614 +76: Performance: 105.061 0.228 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 @@ -293787,18 +294134,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 27 % of the run time was spent in pair search, +76: NOTE: 28 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.9 +76: Time: 0.001 0.001 193.4 76: (ns/day) (hour/ns) -76: Performance: 1876.513 0.013 +76: Performance: 2671.550 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (113 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (69 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -293879,9 +294226,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.076 0.038 199.4 +76: Time: 0.028 0.014 199.6 76: (ns/day) (hour/ns) -76: Performance: 38.643 0.621 +76: Performance: 104.633 0.229 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 @@ -293900,19 +294247,19 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 26 % of the run time was spent in pair search, +76: NOTE: 29 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 195.0 +76: Time: 0.001 0.001 194.6 76: (ns/day) (hour/ns) -76: Performance: 1930.615 0.012 +76: Performance: 2806.649 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (76 ms) -76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1207 ms total) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (40 ms) +76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1049 ms total) 76: 76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -293982,9 +294329,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.102 0.051 199.8 +76: Time: 0.035 0.018 199.6 76: (ns/day) (hour/ns) -76: Performance: 28.819 0.833 +76: Performance: 83.684 0.287 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294000,18 +294347,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 28 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 173.6 +76: Time: 0.001 0.001 185.4 76: (ns/day) (hour/ns) -76: Performance: 1616.105 0.015 +76: Performance: 2586.311 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (71 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (28 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -294079,9 +294426,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.100 0.050 199.8 +76: Time: 0.032 0.016 199.5 76: (ns/day) (hour/ns) -76: Performance: 29.339 0.818 +76: Performance: 91.503 0.262 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294097,18 +294444,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 180.9 +76: Time: 0.001 0.001 184.4 76: (ns/day) (hour/ns) -76: Performance: 1845.594 0.013 +76: Performance: 2398.985 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (70 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -294176,9 +294523,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.103 0.051 199.8 +76: Time: 0.032 0.016 199.5 76: (ns/day) (hour/ns) -76: Performance: 28.564 0.840 +76: Performance: 92.377 0.260 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294194,18 +294541,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 27 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 181.9 +76: Time: 0.001 0.001 185.6 76: (ns/day) (hour/ns) -76: Performance: 1756.156 0.014 +76: Performance: 2519.670 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (69 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -294273,9 +294620,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.101 0.050 199.8 +76: Time: 0.032 0.016 199.5 76: (ns/day) (hour/ns) -76: Performance: 29.125 0.824 +76: Performance: 90.629 0.265 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294291,18 +294638,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 33 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.4 +76: Time: 0.001 0.001 185.7 76: (ns/day) (hour/ns) -76: Performance: 1719.395 0.014 +76: Performance: 2285.935 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (69 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -294370,9 +294717,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.092 0.046 199.8 +76: Time: 0.033 0.017 199.2 76: (ns/day) (hour/ns) -76: Performance: 31.763 0.756 +76: Performance: 87.588 0.274 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294388,18 +294735,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.5 +76: Time: 0.001 0.001 182.6 76: (ns/day) (hour/ns) -76: Performance: 1642.387 0.015 +76: Performance: 2140.582 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (63 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (27 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -294467,9 +294814,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.099 0.050 199.8 +76: Time: 0.032 0.016 199.5 76: (ns/day) (hour/ns) -76: Performance: 29.527 0.813 +76: Performance: 90.880 0.264 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294485,18 +294832,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.8 +76: Time: 0.001 0.001 185.5 76: (ns/day) (hour/ns) -76: Performance: 1668.181 0.014 +76: Performance: 2259.110 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (70 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -294564,9 +294911,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.100 0.050 199.8 +76: Time: 0.031 0.016 199.4 76: (ns/day) (hour/ns) -76: Performance: 29.470 0.814 +76: Performance: 94.618 0.254 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294582,18 +294929,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 183.2 +76: Time: 0.001 0.001 184.9 76: (ns/day) (hour/ns) -76: Performance: 1817.821 0.013 +76: Performance: 1995.657 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (69 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -294661,9 +295008,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.102 0.051 199.8 +76: Time: 0.035 0.017 199.5 76: (ns/day) (hour/ns) -76: Performance: 28.867 0.831 +76: Performance: 84.696 0.283 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294679,18 +295026,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.8 +76: Time: 0.001 0.001 184.7 76: (ns/day) (hour/ns) -76: Performance: 1578.021 0.015 +76: Performance: 2079.174 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (69 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (28 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -294758,9 +295105,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.101 0.050 199.8 +76: Time: 0.031 0.016 199.4 76: (ns/day) (hour/ns) -76: Performance: 29.121 0.824 +76: Performance: 93.967 0.255 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294776,18 +295123,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.3 +76: Time: 0.001 0.001 184.4 76: (ns/day) (hour/ns) -76: Performance: 1700.882 0.014 +76: Performance: 2334.442 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (70 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -294855,9 +295202,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.100 0.050 199.7 +76: Time: 0.032 0.016 199.4 76: (ns/day) (hour/ns) -76: Performance: 29.239 0.821 +76: Performance: 92.832 0.259 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294873,18 +295220,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.7 +76: Time: 0.001 0.001 184.7 76: (ns/day) (hour/ns) -76: Performance: 1556.098 0.015 +76: Performance: 2297.872 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (69 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -294952,9 +295299,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.098 0.049 199.7 +76: Time: 0.035 0.017 199.5 76: (ns/day) (hour/ns) -76: Performance: 29.783 0.806 +76: Performance: 84.478 0.284 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294970,18 +295317,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.0 +76: Time: 0.001 0.001 182.7 76: (ns/day) (hour/ns) -76: Performance: 1787.752 0.013 +76: Performance: 2252.502 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (69 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (27 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -295049,9 +295396,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.196 0.098 199.9 +76: Time: 0.041 0.020 199.7 76: (ns/day) (hour/ns) -76: Performance: 14.997 1.600 +76: Performance: 71.676 0.335 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295067,18 +295414,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 28 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.6 +76: Time: 0.001 0.001 185.1 76: (ns/day) (hour/ns) -76: Performance: 1555.705 0.015 +76: Performance: 2212.857 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (120 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -295146,9 +295493,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.121 0.061 199.9 +76: Time: 0.041 0.020 199.7 76: (ns/day) (hour/ns) -76: Performance: 24.261 0.989 +76: Performance: 72.189 0.332 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295164,18 +295511,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 185.7 +76: Time: 0.001 0.001 183.8 76: (ns/day) (hour/ns) -76: Performance: 1317.774 0.018 +76: Performance: 2614.853 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (78 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (30 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -295243,9 +295590,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.122 0.061 199.8 +76: Time: 0.045 0.022 199.7 76: (ns/day) (hour/ns) -76: Performance: 24.016 0.999 +76: Performance: 65.780 0.365 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295261,18 +295608,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.5 +76: Time: 0.001 0.000 177.4 76: (ns/day) (hour/ns) -76: Performance: 1746.695 0.014 +76: Performance: 3392.397 0.007 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (81 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (32 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -295340,9 +295687,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.125 0.063 199.9 +76: Time: 0.043 0.021 199.8 76: (ns/day) (hour/ns) -76: Performance: 23.442 1.024 +76: Performance: 68.608 0.350 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295358,18 +295705,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 177.2 +76: Time: 0.001 0.000 178.8 76: (ns/day) (hour/ns) -76: Performance: 1733.425 0.014 +76: Performance: 3496.364 0.007 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (82 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -295437,9 +295784,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.124 0.062 199.9 +76: Time: 0.042 0.021 199.8 76: (ns/day) (hour/ns) -76: Performance: 23.690 1.013 +76: Performance: 70.142 0.342 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295455,18 +295802,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 181.5 +76: Time: 0.001 0.000 181.7 76: (ns/day) (hour/ns) -76: Performance: 1785.162 0.013 +76: Performance: 3157.660 0.008 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (81 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (30 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -295534,9 +295881,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.124 0.062 199.9 +76: Time: 0.040 0.020 199.8 76: (ns/day) (hour/ns) -76: Performance: 23.758 1.010 +76: Performance: 74.163 0.324 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295552,18 +295899,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.1 +76: Time: 0.001 0.000 180.1 76: (ns/day) (hour/ns) -76: Performance: 1541.304 0.016 +76: Performance: 3498.350 0.007 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (87 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (29 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -295631,9 +295978,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.126 0.063 199.9 +76: Time: 0.040 0.020 199.7 76: (ns/day) (hour/ns) -76: Performance: 23.333 1.029 +76: Performance: 73.831 0.325 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295649,18 +295996,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 181.8 +76: Time: 0.001 0.001 182.6 76: (ns/day) (hour/ns) -76: Performance: 1576.406 0.015 +76: Performance: 2666.924 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (87 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (30 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -295728,9 +296075,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.128 0.064 199.9 +76: Time: 0.042 0.021 199.7 76: (ns/day) (hour/ns) -76: Performance: 22.858 1.050 +76: Performance: 69.507 0.345 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295746,18 +296093,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 181.2 +76: Time: 0.001 0.001 181.8 76: (ns/day) (hour/ns) -76: Performance: 1483.765 0.016 +76: Performance: 2699.647 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (88 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (33 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -295825,9 +296172,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.128 0.064 199.9 +76: Time: 0.038 0.019 199.6 76: (ns/day) (hour/ns) -76: Performance: 22.993 1.044 +76: Performance: 76.581 0.313 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295843,18 +296190,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.0 +76: Time: 0.001 0.001 182.5 76: (ns/day) (hour/ns) -76: Performance: 1578.021 0.015 +76: Performance: 1974.549 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (87 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (33 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -295922,9 +296269,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.127 0.063 199.9 +76: Time: 0.042 0.021 199.7 76: (ns/day) (hour/ns) -76: Performance: 23.176 1.036 +76: Performance: 69.553 0.345 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295940,18 +296287,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.0 +76: Time: 0.001 0.001 182.7 76: (ns/day) (hour/ns) -76: Performance: 1572.784 0.015 +76: Performance: 2198.642 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (88 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (34 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -296019,9 +296366,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.127 0.064 199.9 +76: Time: 0.066 0.033 199.8 76: (ns/day) (hour/ns) -76: Performance: 23.087 1.040 +76: Performance: 44.663 0.537 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -296037,18 +296384,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 182.0 +76: Time: 0.001 0.001 178.4 76: (ns/day) (hour/ns) -76: Performance: 1850.028 0.013 +76: Performance: 2536.267 0.009 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (87 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (43 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -296111,9 +296458,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.087 0.044 199.7 +76: Time: 0.034 0.017 199.5 76: (ns/day) (hour/ns) -76: Performance: 33.543 0.716 +76: Performance: 85.353 0.281 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296130,15 +296477,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 24 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.003 47.0 +76: Time: 0.001 0.001 182.6 76: (ns/day) (hour/ns) -76: Performance: 464.215 0.052 +76: Performance: 2198.642 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (69 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (33 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -296201,9 +296551,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.103 0.052 199.8 +76: Time: 0.035 0.018 199.3 76: (ns/day) (hour/ns) -76: Performance: 28.405 0.845 +76: Performance: 83.711 0.287 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296220,18 +296570,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 182.4 +76: Time: 0.001 0.001 183.0 76: (ns/day) (hour/ns) -76: Performance: 1793.999 0.013 +76: Performance: 2462.268 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (77 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (34 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -296294,9 +296644,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.103 0.052 199.8 +76: Time: 0.036 0.018 199.5 76: (ns/day) (hour/ns) -76: Performance: 28.469 0.843 +76: Performance: 80.670 0.298 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296313,18 +296663,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 25 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.1 +76: Time: 0.001 0.001 179.1 76: (ns/day) (hour/ns) -76: Performance: 1749.175 0.014 +76: Performance: 2344.214 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (82 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (35 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -296387,9 +296737,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.104 0.052 199.8 +76: Time: 0.064 0.032 199.6 76: (ns/day) (hour/ns) -76: Performance: 28.309 0.848 +76: Performance: 45.804 0.524 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296406,18 +296756,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.0 +76: Time: 0.001 0.001 181.3 76: (ns/day) (hour/ns) -76: Performance: 1727.592 0.014 +76: Performance: 2299.587 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (82 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (49 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -296480,9 +296830,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.092 0.046 199.7 +76: Time: 0.035 0.018 199.4 76: (ns/day) (hour/ns) -76: Performance: 31.738 0.756 +76: Performance: 83.511 0.287 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296499,18 +296849,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 25 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.2 +76: Time: 0.001 0.001 179.6 76: (ns/day) (hour/ns) -76: Performance: 1451.943 0.017 +76: Performance: 2231.291 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (79 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (35 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -296573,9 +296923,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.100 0.050 199.8 +76: Time: 0.035 0.018 199.4 76: (ns/day) (hour/ns) -76: Performance: 29.216 0.821 +76: Performance: 83.423 0.288 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296592,18 +296942,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.0 +76: Time: 0.001 0.001 181.0 76: (ns/day) (hour/ns) -76: Performance: 1563.999 0.015 +76: Performance: 2241.031 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (79 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (34 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -296666,9 +297016,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.101 0.051 199.6 +76: Time: 0.034 0.017 199.4 76: (ns/day) (hour/ns) -76: Performance: 28.919 0.830 +76: Performance: 86.595 0.277 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296685,18 +297035,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 181.8 +76: Time: 0.001 0.001 177.1 76: (ns/day) (hour/ns) -76: Performance: 1584.515 0.015 +76: Performance: 1922.182 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (85 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (34 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -296759,9 +297109,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.101 0.051 199.7 +76: Time: 0.036 0.018 199.5 76: (ns/day) (hour/ns) -76: Performance: 29.035 0.827 +76: Performance: 80.596 0.298 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296778,18 +297128,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 25 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.7 +76: Time: 0.001 0.001 182.8 76: (ns/day) (hour/ns) -76: Performance: 1468.906 0.016 +76: Performance: 2273.282 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (83 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (36 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -296852,9 +297202,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.097 0.049 199.8 +76: Time: 0.039 0.020 199.5 76: (ns/day) (hour/ns) -76: Performance: 30.111 0.797 +76: Performance: 75.239 0.319 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296871,18 +297221,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.1 +76: Time: 0.001 0.001 179.9 76: (ns/day) (hour/ns) -76: Performance: 1736.357 0.014 +76: Performance: 2350.475 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (80 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (36 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -296945,9 +297295,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.104 0.052 199.8 +76: Time: 0.038 0.019 199.5 76: (ns/day) (hour/ns) -76: Performance: 28.308 0.848 +76: Performance: 77.163 0.311 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296964,18 +297314,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.5 +76: Time: 0.001 0.001 185.6 76: (ns/day) (hour/ns) -76: Performance: 1514.776 0.016 +76: Performance: 2138.353 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (83 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (35 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -297038,9 +297388,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.104 0.052 199.8 +76: Time: 0.033 0.017 199.4 76: (ns/day) (hour/ns) -76: Performance: 28.212 0.851 +76: Performance: 87.809 0.273 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -297057,24 +297407,24 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 182.0 +76: Time: 0.001 0.001 179.1 76: (ns/day) (hour/ns) -76: Performance: 1756.656 0.014 +76: Performance: 2169.987 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (81 ms) -76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2621 ms total) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (33 ms) +76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1056 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 46 tests from 3 test suites ran. (3877 ms total) +76: [==========] 46 tests from 3 test suites ran. (2161 ms total) 76: [ PASSED ] 46 tests. -76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 4.07 sec +76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 2.34 sec test 77 Start 77: MdrunTpiTests @@ -297112,7 +297462,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (167 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (189 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/1 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -297141,7 +297491,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (139 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (180 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/2 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -297170,13 +297520,13 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (140 ms) -77: [----------] 3 tests from Simple/TpiTest (446 ms total) +77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (184 ms) +77: [----------] 3 tests from Simple/TpiTest (555 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 3 tests from 1 test suite ran. (463 ms total) +77: [==========] 3 tests from 1 test suite ran. (576 ms total) 77: [ PASSED ] 3 tests. -77/96 Test #77: MdrunTpiTests ................................ Passed 0.65 sec +77/96 Test #77: MdrunTpiTests ................................ Passed 0.75 sec test 78 Start 78: MdrunMpiTests @@ -297192,7 +297542,7 @@ 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to 1609529064 +78: Setting the LD random seed to 800832511 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 non-bonded parameter combinations @@ -297216,9 +297566,9 @@ 78: 78: 78: -78: There were 3 NOTEs -78: 78: This run will generate roughly 0 Mb of data +78: +78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -297235,26 +297585,23 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 16 % of the run time was spent in domain decomposition, -78: 11 % of the run time was spent in pair search, +78: NOTE: 90 % of the run time was spent in domain decomposition, +78: 1 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 5 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 376.0 +78: Time: 0.009 0.002 396.3 78: (ns/day) (hour/ns) -78: Performance: 244.526 0.098 +78: Performance: 38.989 0.616 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (10 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (28 ms) 78: [ RUN ] MimicTest.AllQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -120283978 +78: Setting the LD random seed to -16777505 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 non-bonded parameter combinations @@ -297278,9 +297625,9 @@ 78: 78: 78: -78: There were 3 NOTEs -78: 78: This run will generate roughly 0 Mb of data +78: +78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -297297,23 +297644,23 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 21 % of the run time was spent in domain decomposition, +78: NOTE: 15 % of the run time was spent in domain decomposition, 78: 10 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 374.1 +78: Time: 0.001 0.000 377.2 78: (ns/day) (hour/ns) -78: Performance: 290.958 0.082 +78: Performance: 425.838 0.056 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (5 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (4 ms) 78: [ RUN ] MimicTest.TwoQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to 2075475863 +78: Setting the LD random seed to 2010381567 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 non-bonded parameter combinations @@ -297337,9 +297684,9 @@ 78: 78: 78: -78: There were 3 NOTEs -78: 78: This run will generate roughly 0 Mb of data +78: +78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -297356,26 +297703,26 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 18 % of the run time was spent in domain decomposition, +78: NOTE: 17 % of the run time was spent in domain decomposition, 78: 10 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 5 % of the run time was spent communicating energies, +78: NOTE: 8 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 371.8 +78: Time: 0.001 0.000 374.9 78: (ns/day) (hour/ns) -78: Performance: 282.014 0.085 +78: Performance: 500.190 0.048 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (6 ms) -78: [ RUN ] MimicTest.BondCuts -78: +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to 2003819510 +78: [ OK ] MimicTest.TwoQuantumMol (3 ms) +78: [ RUN ] MimicTest.BondCuts +78: Setting the LD random seed to -425725953 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 2211 of the 2211 non-bonded parameter combinations @@ -297395,18 +297742,18 @@ 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 78: -78: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: -78: You are using a plain Coulomb cut-off, which might produce artifacts. -78: You might want to consider using PME electrostatics. -78: -78: -78: 78: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 78: 78: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: +78: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: +78: You are using a plain Coulomb cut-off, which might produce artifacts. +78: You might want to consider using PME electrostatics. +78: +78: +78: 78: There were 3 NOTEs 78: 78: This run will generate roughly 0 Mb of data @@ -297426,29 +297773,31 @@ 78: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 18 % of the run time was spent in domain decomposition, -78: 11 % of the run time was spent in pair search, +78: NOTE: 14 % of the run time was spent in domain decomposition, +78: 10 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.001 0.000 384.2 +78: Time: 0.001 0.000 381.1 78: (ns/day) (hour/ns) -78: Performance: 229.214 0.105 +78: Performance: 356.330 0.067 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (13 ms) -78: [----------] 4 tests from MimicTest (36 ms total) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (9 ms) +78: [----------] 4 tests from MimicTest (45 ms total) 78: 78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -78: Setting the LD random seed to -151085827 -78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to 2007888895 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero +78: +78: This run will generate roughly 0 Mb of data 78: Number of degrees of freedom in T-Coupling group rest is 9.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -297458,14 +297807,12 @@ 78: 78: 78: There was 1 NOTE -78: -78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to -406859978 -78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to -354752271 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297481,7 +297828,7 @@ 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to -234881665 +78: Setting the LD random seed to -504365588 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 3 of the 3 non-bonded parameter combinations @@ -297499,14 +297846,6 @@ 78: buffer of 10%. Check your energy drift! 78: 78: -78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 -78: Calculating fourier grid dimensions for X Y Z -78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 -78: -78: Estimate for the relative computational load of the PME mesh part: 1.00 -78: -78: This run will generate roughly 0 Mb of data -78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 78: and for highly parallel simulations between 0.25 and 0.33, @@ -297515,7 +297854,15 @@ 78: 78: 78: There were 2 NOTEs -78: Setting the LD random seed to -21201025 +78: +78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 +78: Calculating fourier grid dimensions for X Y Z +78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 +78: +78: Estimate for the relative computational load of the PME mesh part: 1.00 +78: +78: This run will generate roughly 0 Mb of data +78: Setting the LD random seed to -17611 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 3 of the 3 non-bonded parameter combinations @@ -297536,12 +297883,6 @@ 78: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 78: 78: Note that mdrun will redetermine rlist based on the actual pair-list setup -78: Calculating fourier grid dimensions for X Y Z -78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 -78: -78: Estimate for the relative computational load of the PME mesh part: 1.00 -78: -78: This run will generate roughly 0 Mb of data 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 @@ -297551,6 +297892,12 @@ 78: 78: 78: There was 1 NOTE +78: Calculating fourier grid dimensions for X Y Z +78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 +78: +78: Estimate for the relative computational load of the PME mesh part: 1.00 +78: +78: This run will generate roughly 0 Mb of data 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -297570,26 +297917,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 18.3%. -78: The balanceable part of the MD step is 43%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 7.9%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 2.2%. +78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.0%. 78: -78: NOTE: 7.9 % of the available CPU time was lost due to load imbalance -78: in the domain decomposition. -78: You can consider manually changing the decomposition (option -dd); -78: e.g. by using fewer domains along the box dimension in which there is -78: considerable inhomogeneity in the simulated system. 78: 78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.099 0.025 399.4 +78: Time: 0.043 0.011 398.8 78: (ns/day) (hour/ns) -78: Performance: 73.153 0.328 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (29 ms) +78: Performance: 169.060 0.142 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (12 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -297612,14 +297953,14 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 49 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.098 0.024 399.4 +78: Time: 0.040 0.010 397.3 78: (ns/day) (hour/ns) -78: Performance: 74.187 0.324 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (28 ms) +78: Performance: 180.186 0.133 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (12 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -297644,19 +297985,19 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 13.2%. -78: The balanceable part of the MD step is 6%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.7%. +78: Average load imbalance: 19.7%. +78: The balanceable part of the MD step is 4%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.8%. 78: 78: -78: NOTE: 38 % of the run time was spent communicating energies, +78: NOTE: 28 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.131 0.033 399.4 +78: Time: 0.068 0.017 399.1 78: (ns/day) (hour/ns) -78: Performance: 55.283 0.434 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (199 ms) +78: Performance: 106.324 0.226 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (163 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -297675,10 +298016,10 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.140 0.035 397.7 +78: Time: 0.076 0.019 397.3 78: (ns/day) (hour/ns) -78: Performance: 51.426 0.467 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (156 ms) +78: Performance: 94.366 0.254 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (112 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 @@ -297699,14 +298040,14 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 39 % of the run time was spent communicating energies, +78: NOTE: 27 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.131 0.033 399.3 +78: Time: 0.065 0.016 398.2 78: (ns/day) (hour/ns) -78: Performance: 55.380 0.433 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (47 ms) +78: Performance: 111.154 0.216 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (27 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -297726,16 +298067,16 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.117 0.029 397.5 +78: Time: 0.093 0.023 397.6 78: (ns/day) (hour/ns) -78: Performance: 61.529 0.390 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (42 ms) +78: Performance: 77.744 0.309 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (35 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (505 ms total) +78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (364 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 16 tests from 2 test suites ran. (619 ms total) +78: [==========] 16 tests from 2 test suites ran. (483 ms total) 78: [ PASSED ] 10 tests. 78: [ SKIPPED ] 6 tests, listed below: 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -297744,7 +298085,7 @@ 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -78/96 Test #78: MdrunMpiTests ................................ Passed 0.90 sec +78/96 Test #78: MdrunMpiTests ................................ Passed 0.73 sec test 79 Start 79: MdrunMultiSimTests @@ -297756,13 +298097,13 @@ 79: [----------] 4 tests from InNvt/MultiSimTest 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. @@ -297773,65 +298114,78 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -7078469 -79: Setting the LD random seed to -21692741 -79: Setting the LD random seed to -270532643 -79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to -14753793 +79: Setting the LD random seed to -68175949 +79: Setting the LD random seed to -1216610392 +79: Setting the LD random seed to -536875137 +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations +79: 79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Setting the LD random seed to -33619981 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 1475342079 +79: Setting gen_seed to -1905402374 +79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: +79: Setting gen_seed to -671678980 79: 79: Velocities were taken from a Maxwell distribution at 268 K 79: -79: Setting gen_seed to -726936065 +79: Setting gen_seed to -1493213186 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Setting gen_seed to -1342507241 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Velocities were taken from a Maxwell distribution at 288 K +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Setting gen_seed to 2105513917 +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: Generating 1-4 interactions: fudge = 0.5 +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -297857,11 +298211,9 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: Setting gen_seed to 1962737611 -79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: This run will generate roughly 0 Mb of data 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: @@ -297884,29 +298236,18 @@ 79: 79: 79: There were 2 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: -79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: @@ -297916,29 +298257,29 @@ 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 1 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: This is simulation 0 out of 4 running as a composite GROMACS +79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: This is simulation 3 out of 4 running as a composite GROMACS +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Using 1 OpenMP thread Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: -79: Using 1 OpenMP thread +79: 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -297976,7 +298317,7 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (20 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (23 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: @@ -297990,14 +298331,14 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to 1873541492 -79: Setting the LD random seed to 2132763519 +79: Setting the LD random seed to -537133321 +79: Setting the LD random seed to -1176600961 +79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298007,32 +298348,32 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -293601442 +79: Setting gen_seed to -1477969417 +79: +79: Velocities were taken from a Maxwell distribution at 278 K +79: +79: Setting gen_seed to -296359938 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Setting gen_seed to -207618305 -79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: This run will generate roughly 0 Mb of data 79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: There were 2 NOTEs 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data @@ -298045,13 +298386,13 @@ 79: 79: There were 2 NOTEs 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data +79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -298063,14 +298404,14 @@ 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: +79: Using 1 OpenMP thread per MPI process +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298088,17 +298429,17 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 49 % of the run time was spent communicating energies, +79: NOTE: 50 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: 79: Writing final coordinates. 79: -79: NOTE: 49 % of the run time was spent communicating energies, +79: NOTE: 50 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (15 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (21 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. @@ -298114,87 +298455,106 @@ 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: +79: Setting the LD random seed to -1074339847 +79: Setting the LD random seed to -603989094 +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Setting the LD random seed to -541229059 -79: Setting the LD random seed to -543822089 -79: Setting the LD random seed to -1611874331 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations -79: Setting the LD random seed to -1090658849 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Setting the LD random seed to -420127329 +79: Setting the LD random seed to -251140225 +79: +79: Setting gen_seed to -537731213 +79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: +79: Setting gen_seed to 1200617337 +79: +79: Velocities were taken from a Maxwell distribution at 278 K +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Generating 1-4 interactions: fudge = 0.5 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Setting gen_seed to -202277333 +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Setting gen_seed to 1341721467 +79: This run will generate roughly 0 Mb of data 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: This run will generate roughly 0 Mb of data 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Setting gen_seed to -2427393 +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Velocities were taken from a Maxwell distribution at 288 K 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: There were 3 NOTEs 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Setting gen_seed to -876892204 79: -79: This run will generate roughly 0 Mb of data 79: -79: Setting gen_seed to -134513603 +79: Setting gen_seed to -134290723 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Velocities were taken from a Maxwell distribution at 268 K +79: Velocities were taken from a Maxwell distribution at 288 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298204,36 +298564,25 @@ 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -298242,44 +298591,32 @@ 79: 79: 79: There were 2 NOTEs -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 3 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 2 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Using 1 MPI process 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 3 out of 4 running as a composite GROMACS +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: +79: Using 1 MPI process 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 0 out of 4 running as a composite GROMACS +79: Using 1 OpenMP thread This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -298287,6 +298624,10 @@ 79: 79: Using 1 OpenMP thread 79: +79: Using 1 OpenMP thread +79: +79: +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298308,19 +298649,19 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps. -79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. 79: starting mdrun 'spc2' 79: 1 steps, 0.0 ps. -79: starting mdrun 'spc2' -79: 0 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! +79: starting mdrun 'spc2' +79: 0 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! @@ -298328,7 +298669,7 @@ 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: NOTE: 17 % of the run time was spent in pair search, +79: NOTE: 20 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: 79: Writing final coordinates. @@ -298336,7 +298677,7 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (5 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (3 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: @@ -298355,14 +298696,14 @@ 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: -79: Setting the LD random seed to -302008569 -79: Setting the LD random seed to -92835969 +79: Setting the LD random seed to -529 +79: Setting the LD random seed to 1303375343 +79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298372,11 +298713,11 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -75768403 +79: Setting gen_seed to -18104330 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: Setting gen_seed to -1543770241 +79: Setting gen_seed to -21243018 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -298384,15 +298725,13 @@ 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -298400,23 +298739,25 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: -79: There were 3 NOTEs +79: There were 2 NOTEs 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: -79: There were 2 NOTEs +79: There were 3 NOTEs +79: +79: This run will generate roughly 0 Mb of data +79: +79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -298457,19 +298798,19 @@ 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: NOTE: 26 % of the run time was spent in domain decomposition, -79: 13 % of the run time was spent in pair search, +79: NOTE: 21 % of the run time was spent in domain decomposition, +79: 16 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: -79: NOTE: 6 % of the run time was spent communicating energies, +79: NOTE: 5 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: 79: Writing final coordinates. 79: 79: NOTE: 49 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (7 ms) -79: [----------] 4 tests from InNvt/MultiSimTest (76 ms total) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (3 ms) +79: [----------] 4 tests from InNvt/MultiSimTest (77 ms total) 79: 79: [----------] 2 tests from InNvt/MultiSimTerminationTest 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 @@ -298485,69 +298826,54 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to -976343564 +79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to -120061987 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -36700353 -79: Setting the LD random seed to -1409425794 -79: Setting the LD random seed to 1878930277 -79: Setting the LD random seed to -1115693639 -79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Setting the LD random seed to -253798420 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Generated 3 of the 3 1-4 parameter combinations 79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: 79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Setting gen_seed to -1082335301 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Velocities were taken from a Maxwell distribution at 298 K 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Generating 1-4 interactions: fudge = 0.5 79: -79: Setting gen_seed to -1074845697 +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -554735633 +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: This run will generate roughly 0 Mb of data 79: +79: Setting gen_seed to -415552513 79: -79: There were 2 NOTEs +79: Velocities were taken from a Maxwell distribution at 288 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: @@ -298558,13 +298884,12 @@ 79: 79: There were 2 NOTEs 79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: Setting gen_seed to -543162630 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298572,31 +298897,32 @@ 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Setting gen_seed to 805142227 79: +79: Velocities were taken from a Maxwell distribution at 268 K +79: Setting the LD random seed to -1019482373 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: -79: Setting gen_seed to -1354908258 +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Velocities were taken from a Maxwell distribution at 268 K 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Generating 1-4 interactions: fudge = 0.5 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: This run will generate roughly 0 Mb of data +79: Generated 3 of the 3 1-4 parameter combinations +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -298606,15 +298932,30 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: Setting gen_seed to -822124681 +79: +79: Velocities were taken from a Maxwell distribution at 278 K +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: @@ -298623,8 +298964,8 @@ 79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: @@ -298634,31 +298975,31 @@ 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: This is simulation 0 out of 4 running as a composite GROMACS +79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process +79: Using 1 OpenMP thread +79: 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process +79: Using 1 OpenMP thread +79: 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread -79: Using 1 OpenMP thread -79: -79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: -79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. @@ -298687,32 +299028,32 @@ 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: -79: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 1: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 13: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 20: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: -79: This is simulation 1 out of 4 running as a composite GROMACS +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -298721,13 +299062,14 @@ 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: -79: This is simulation 0 out of 4 running as a composite GROMACS +79: Using 1 OpenMP thread +79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: +79: 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: @@ -298736,7 +299078,6 @@ 79: 79: Using 1 OpenMP thread 79: -79: Using 1 OpenMP thread 79: 79: 79: @@ -298760,19 +299101,19 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 15 steps, 0.0 ps (continuing from step 13, 0.0 ps). +79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 79: starting mdrun 'spc2' -79: 15 steps, 0.0 ps (continuing from step 13, 0.0 ps). +79: 23 steps, 0.0 ps (continuing from step 21, 0.0 ps). +79: starting mdrun 'spc2' +79: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! -79: starting mdrun 'spc2' -79: 16 steps, 0.0 ps (continuing from step 14, 0.0 ps). 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! -79: starting mdrun 'spc2' -79: 15 steps, 0.0 ps (continuing from step 13, 0.0 ps). 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! @@ -298787,37 +299128,37 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (47 ms) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (27 ms) 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -1078724873 79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to 2077917143 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -939791395 -79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data +79: There were 2 NOTEs 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -298827,13 +299168,22 @@ 79: 79: There were 2 NOTEs 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting the LD random seed to -6507139 -79: Generating 1-4 interactions: fudge = 0.5 +79: Setting gen_seed to 2145287164 +79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to 1861566385 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298841,10 +299191,9 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -844665107 +79: Setting gen_seed to -138052623 79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Velocities were taken from a Maxwell distribution at 278 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298855,14 +299204,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -298897,16 +299238,16 @@ 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. 79: -79: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 9: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 8: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 17.8%. -79: The balanceable part of the MD step is 6%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 1.1%. +79: Average load imbalance: 5.1%. +79: The balanceable part of the MD step is 7%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.4%. 79: 79: 79: NOTE: 49 % of the run time was spent communicating energies, @@ -298915,29 +299256,27 @@ 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 16.7%. +79: Average load imbalance: 8.6%. 79: The balanceable part of the MD step is 6%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.9%. +79: Part of the total run time spent waiting due to load imbalance: 0.6%. 79: 79: 79: NOTE: 49 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: 79: 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: @@ -298945,6 +299284,8 @@ 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: +79: Using 1 OpenMP thread per MPI process +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298956,9 +299297,9 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +79: 12 steps, 0.0 ps (continuing from step 10, 0.0 ps). 79: starting mdrun 'spc2' -79: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). +79: 11 steps, 0.0 ps (continuing from step 9, 0.0 ps). 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! @@ -298973,15 +299314,15 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 50 % of the run time was spent communicating energies, +79: NOTE: 49 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (42 ms) -79: [----------] 2 tests from InNvt/MultiSimTerminationTest (94 ms total) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (38 ms) +79: [----------] 2 tests from InNvt/MultiSimTerminationTest (71 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 6 tests from 2 test suites ran. (246 ms total) +79: [==========] 6 tests from 2 test suites ran. (227 ms total) 79: [ PASSED ] 6 tests. -79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.53 sec +79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.48 sec test 80 Start 80: MdrunMultiSimReplexTests @@ -298993,95 +299334,83 @@ 80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to 2097073134 -80: Generating 1-4 interactions: fudge = 0.5 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: Setting the LD random seed to -1680880706 +80: Setting the LD random seed to -546193764 +80: Setting the LD random seed to -21630082 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: Setting the LD random seed to -304260641 -80: Setting the LD random seed to -144211969 +80: Generating 1-4 interactions: fudge = 0.5 80: Generating 1-4 interactions: fudge = 0.5 80: -80: Setting gen_seed to -201462337 +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Setting the LD random seed to -273420685 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Generating 1-4 interactions: fudge = 0.5 +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Setting the LD random seed to -193069685 +80: +80: Setting gen_seed to -80250401 +80: +80: Setting gen_seed to 1874426227 +80: +80: Velocities were taken from a Maxwell distribution at 288 K 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: +80: Velocities were taken from a Maxwell distribution at 298 K +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Setting gen_seed to 1589636671 80: This run will generate roughly 0 Mb of data 80: -80: There were 2 NOTEs -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Velocities were taken from a Maxwell distribution at 288 K -80: 80: Excluding 2 bonded neighbours molecule type 'SOL' -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Setting gen_seed to -1122016281 -80: -80: Velocities were taken from a Maxwell distribution at 268 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299091,8 +299420,6 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: Setting gen_seed to -4481537 -80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. @@ -299101,19 +299428,32 @@ 80: 80: There were 2 NOTEs 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: +80: Setting gen_seed to -84199433 +80: +80: Velocities were taken from a Maxwell distribution at 268 K +80: +80: Setting gen_seed to 2046498687 +80: +80: Velocities were taken from a Maxwell distribution at 278 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -299123,23 +299463,24 @@ 80: 80: There were 2 NOTEs 80: -80: This run will generate roughly 0 Mb of data +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: +80: There were 2 NOTEs 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: This run will generate roughly 0 Mb of data +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: -80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -299157,26 +299498,26 @@ 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread -80: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread -80: 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread -80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -299213,16 +299554,16 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (44 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (23 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. @@ -299240,20 +299581,20 @@ 80: We recommend using the C-rescale barostat instead. 80: 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to 2080349695 -80: Setting the LD random seed to 2141119479 -80: Setting the LD random seed to -370411073 +80: Setting the LD random seed to 2146671342 +80: Setting the LD random seed to -11338241 +80: Setting the LD random seed to 258400251 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have @@ -299268,16 +299609,16 @@ 80: 80: Generating 1-4 interactions: fudge = 0.5 80: Generating 1-4 interactions: fudge = 0.5 +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations +80: Setting the LD random seed to -741903369 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Setting the LD random seed to -536870969 -80: Generating 1-4 interactions: fudge = 0.5 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: @@ -299288,47 +299629,38 @@ 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to 2133833331 -80: -80: Velocities were taken from a Maxwell distribution at 288 K 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Setting gen_seed to -563644426 -80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Setting gen_seed to -1142956648 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Velocities were taken from a Maxwell distribution at 278 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Setting gen_seed to -195572961 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Velocities were taken from a Maxwell distribution at 288 K 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Setting gen_seed to 2010886255 80: -80: This run will generate roughly 0 Mb of data +80: Velocities were taken from a Maxwell distribution at 298 K 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data 80: -80: Setting gen_seed to -147198017 +80: There were 2 NOTEs 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: There was 1 WARNING 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -299350,11 +299682,9 @@ 80: 80: There was 1 WARNING 80: -80: Setting gen_seed to 2128412647 +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Velocities were taken from a Maxwell distribution at 268 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299364,17 +299694,15 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Setting gen_seed to 2147040175 80: +80: Velocities were taken from a Maxwell distribution at 268 K 80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: There were 2 NOTEs +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: There was 1 WARNING +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data 80: @@ -299386,6 +299714,11 @@ 80: 80: This run will generate roughly 0 Mb of data 80: +80: This run will generate roughly 0 Mb of data +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. @@ -299395,11 +299728,19 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -299411,10 +299752,13 @@ 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: +80: Using 1 MPI process 80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process +80: Using 1 OpenMP thread +80: 80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: @@ -299427,9 +299771,6 @@ 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: -80: Using 1 MPI process -80: Using 1 OpenMP thread -80: 80: Using 1 OpenMP thread 80: 80: @@ -299468,7 +299809,7 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (44 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (20 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: @@ -299476,38 +299817,41 @@ 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to -271585337 +80: Setting the LD random seed to -1377675265 +80: Generating 1-4 interactions: fudge = 0.5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to 2089474013 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 +80: Setting the LD random seed to -1421381 +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Setting gen_seed to -812698049 +80: +80: Velocities were taken from a Maxwell distribution at 278 K 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 1341480573 -80: -80: Velocities were taken from a Maxwell distribution at 278 K -80: -80: Setting gen_seed to -100803750 +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Velocities were taken from a Maxwell distribution at 298 K 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299515,34 +299859,31 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: This run will generate roughly 0 Mb of data 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: There were 2 NOTEs 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Setting gen_seed to -18251795 80: +80: Velocities were taken from a Maxwell distribution at 298 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: There were 2 NOTEs -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: This run will generate roughly 0 Mb of data 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs +80: 80: This run will generate roughly 0 Mb of data 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -299585,58 +299926,53 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 9.9%. -80: The balanceable part of the MD step is 6%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. -80: +80: Average load imbalance: 16.2%. +80: The balanceable part of the MD step is 11%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: -80: NOTE: 49 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 12.7%. -80: The balanceable part of the MD step is 7%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. +80: Average load imbalance: 0.2%. +80: The balanceable part of the MD step is 11%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: 80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (35 ms) +80: +80: NOTE: 49 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (16 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Setting the LD random seed to -19416083 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -1576993 -80: Setting the LD random seed to -285226529 -80: Generating 1-4 interactions: fudge = 0.5 80: Generating 1-4 interactions: fudge = 0.5 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Setting the LD random seed to -807469397 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299644,27 +299980,22 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generated 3 of the 3 non-bonded parameter combinations +80: Generating 1-4 interactions: fudge = 0.5 80: -80: Setting gen_seed to -2368548 +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Setting gen_seed to -2101387894 80: -80: Setting gen_seed to 1845213175 80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: Velocities were taken from a Maxwell distribution at 278 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Setting gen_seed to -8454 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Velocities were taken from a Maxwell distribution at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299673,10 +300004,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: This run will generate roughly 0 Mb of data -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299685,8 +300015,19 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299706,14 +300047,14 @@ 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes -80: Using 1 OpenMP thread per MPI process -80: 80: This is simulation 1 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process 80: +80: Using 1 OpenMP thread per MPI process +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -299736,26 +300077,26 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 14.8%. -80: The balanceable part of the MD step is 5%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. -80: +80: Average load imbalance: 30.6%. +80: The balanceable part of the MD step is 11%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.3%. 80: -80: NOTE: 49 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 16.1%. -80: The balanceable part of the MD step is 7%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 0.1%. +80: The balanceable part of the MD step is 9%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: 80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (35 ms) -80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (160 ms total) +80: +80: NOTE: 49 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (15 ms) +80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (76 ms total) 80: 80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 @@ -299777,55 +300118,65 @@ 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to -402687299 -80: Setting the LD random seed to -144776257 -80: Setting the LD random seed to -172755987 +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: 80: Generating 1-4 interactions: fudge = 0.5 80: Generating 1-4 interactions: fudge = 0.5 +80: Setting the LD random seed to 1541254879 +80: Setting the LD random seed to -33560577 +80: Setting the LD random seed to 251559923 80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Setting the LD random seed to -51159082 +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to 2010110949 +80: Setting gen_seed to -69210377 80: 80: Velocities were taken from a Maxwell distribution at 268 K 80: -80: Setting gen_seed to 1440664572 +80: Setting gen_seed to -209589441 80: 80: Velocities were taken from a Maxwell distribution at 298 K 80: -80: Setting gen_seed to 1073180607 +80: Setting gen_seed to 2109446631 80: 80: Velocities were taken from a Maxwell distribution at 288 K 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: Setting the LD random seed to 1046462461 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299833,25 +300184,6 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -299860,8 +300192,6 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -299869,9 +300199,14 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Generating 1-4 interactions: fudge = 0.5 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: Setting gen_seed to -404751681 +80: +80: Velocities were taken from a Maxwell distribution at 278 K +80: +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299879,15 +300214,21 @@ 80: 80: There were 2 NOTEs 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 1677262783 +80: There were 2 NOTEs 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -299916,28 +300257,28 @@ 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: -80: This is simulation 0 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: -80: Using 1 MPI process 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: -80: This is simulation 2 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -80: 80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: +80: This is simulation 3 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread @@ -299973,13 +300314,13 @@ 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: -80: Step 5: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 9: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Step 5: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 9: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Step 5: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 10: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Step 5: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 10: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: 80: Writing final coordinates. 80: @@ -299989,45 +300330,45 @@ 80: 80: Writing final coordinates. 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: 80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: 80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: -80: This is simulation 2 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -300069,13 +300410,13 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (98 ms) -80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (103 ms total) +80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (32 ms) +80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (32 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 5 tests from 2 test suites ran. (334 ms total) +80: [==========] 5 tests from 2 test suites ran. (188 ms total) 80: [ PASSED ] 5 tests. -80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.61 sec +80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.44 sec test 81 Start 81: MdrunMultiSimReplexEquivalenceTests @@ -300087,25 +300428,25 @@ 81: [----------] 8 tests from LF/ReplicaExchangeTest 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300114,9 +300455,9 @@ 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations @@ -300126,19 +300467,17 @@ 81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Velocities were taken from a Maxwell distribution at 278 K 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: This run will generate roughly 0 Mb of data +81: Velocities were taken from a Maxwell distribution at 288 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -300148,9 +300487,6 @@ 81: 81: There were 2 NOTEs 81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300161,6 +300497,13 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 268 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -300168,13 +300511,15 @@ 81: 81: 81: There were 2 NOTEs +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300186,19 +300531,15 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: There were 2 NOTEs +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300209,20 +300550,20 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300235,9 +300576,7 @@ 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process @@ -300249,12 +300588,14 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300300,16 +300641,16 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (218 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (222 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300317,13 +300658,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300331,13 +300672,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300345,13 +300686,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300369,30 +300710,17 @@ 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300403,19 +300731,30 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Velocities were taken from a Maxwell distribution at 278 K 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 288 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300425,9 +300764,6 @@ 81: 81: There was 1 WARNING 81: -81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300437,8 +300773,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300448,11 +300785,15 @@ 81: 81: There was 1 WARNING 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300463,7 +300804,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300472,13 +300815,11 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300487,31 +300828,31 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process +81: This is simulation 1 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread Using 1 OpenMP thread +81: 81: Using 1 OpenMP thread 81: 81: Using 1 OpenMP thread 81: 81: +81: +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. @@ -300555,7 +300896,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (192 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (200 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: @@ -300569,35 +300910,35 @@ 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: @@ -300606,27 +300947,15 @@ 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300639,13 +300968,25 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 288 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300656,7 +300997,9 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300664,14 +301007,12 @@ 81: 81: There were 3 NOTEs 81: -81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 268 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300681,15 +301022,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: 81: This run will generate roughly 0 Mb of data 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: There were 3 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300702,7 +301043,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300710,10 +301051,10 @@ 81: 81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300722,7 +301063,7 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process @@ -300734,13 +301075,13 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process @@ -300790,21 +301131,21 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (182 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (207 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300812,18 +301153,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300831,18 +301172,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300850,18 +301191,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300869,9 +301210,9 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations @@ -300879,22 +301220,31 @@ 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: 81: Velocities were taken from a Maxwell distribution at 268 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300904,7 +301254,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -300915,19 +301269,8 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300936,6 +301279,10 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING +81: +81: This run will generate roughly 0 Mb of data +81: +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300946,7 +301293,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300957,12 +301304,6 @@ 81: There was 1 WARNING 81: 81: This run will generate roughly 0 Mb of data -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300971,6 +301312,9 @@ 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -300981,14 +301325,11 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300997,28 +301338,28 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: +81: Using 1 OpenMP thread 81: -81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: @@ -301065,7 +301406,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (194 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (206 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301086,22 +301427,23 @@ 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: This run will generate roughly 0 Mb of data +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301109,14 +301451,13 @@ 81: 81: There were 2 NOTEs 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: There were 2 NOTEs 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: @@ -301126,32 +301467,32 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 2 NOTEs +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 2 running as a composite GROMACS +81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process -81: -81: This is simulation 1 out of 2 running as a composite GROMACS +81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: +81: Using 1 OpenMP thread per MPI process +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -301174,23 +301515,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.6%. -81: The balanceable part of the MD step is 45%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.7%. +81: Average load imbalance: 1.4%. +81: The balanceable part of the MD step is 43%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.1%. -81: The balanceable part of the MD step is 40%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.0%. +81: Average load imbalance: 1.8%. +81: The balanceable part of the MD step is 42%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.7%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (183 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (196 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301230,6 +301571,12 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301251,12 +301598,6 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301267,8 +301608,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -301278,18 +301617,20 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 2 running as a composite GROMACS +81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: This is simulation 1 out of 2 running as a composite GROMACS +81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes @@ -301319,23 +301660,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.3%. -81: The balanceable part of the MD step is 39%, load imbalance is computed from this. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 43%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.3%. -81: The balanceable part of the MD step is 46%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.0%. +81: Average load imbalance: 4.6%. +81: The balanceable part of the MD step is 42%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.9%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (179 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (191 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301368,9 +301709,21 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301381,19 +301734,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: There were 3 NOTEs -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301406,7 +301747,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301454,23 +301795,23 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.0%. -81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.4%. +81: Average load imbalance: 1.5%. +81: The balanceable part of the MD step is 39%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.0%. -81: The balanceable part of the MD step is 45%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.9%. +81: Average load imbalance: 1.1%. +81: The balanceable part of the MD step is 40%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (166 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (200 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301484,14 +301825,7 @@ 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are generating velocities so I am assuming you are equilibrating a -81: system. You are using Parrinello-Rahman pressure coupling, but this can -81: be unstable for equilibration. If your system crashes, try equilibrating -81: first with Berendsen pressure coupling. If you are not equilibrating the -81: system, you can probably ignore this warning. -81: -81: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaEx 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using @@ -301510,6 +301844,13 @@ 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: +81: changeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are generating velocities so I am assuming you are equilibrating a +81: system. You are using Parrinello-Rahman pressure coupling, but this can +81: be unstable for equilibration. If your system crashes, try equilibrating +81: first with Berendsen pressure coupling. If you are not equilibrating the +81: system, you can probably ignore this warning. +81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations @@ -301519,12 +301860,10 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301534,6 +301873,8 @@ 81: 81: There was 1 WARNING 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm @@ -301546,7 +301887,7 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301559,7 +301900,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301569,8 +301910,8 @@ 81: 81: There was 1 WARNING 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -301579,14 +301920,14 @@ 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process -81: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: +81: Using 1 OpenMP thread per MPI process +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -301609,24 +301950,24 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.7%. -81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.7%. +81: Average load imbalance: 1.2%. +81: The balanceable part of the MD step is 32%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.9%. -81: The balanceable part of the MD step is 44%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.4%. +81: Average load imbalance: 3.6%. +81: The balanceable part of the MD step is 41%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.5%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (165 ms) -81: [----------] 8 tests from LF/ReplicaExchangeTest (1487 ms total) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (204 ms) +81: [----------] 8 tests from LF/ReplicaExchangeTest (1630 ms total) 81: 81: [----------] 2 tests from VV/ReplicaExchangeTest 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s @@ -301643,13 +301984,13 @@ 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -301667,9 +302008,13 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 288 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301678,27 +302023,19 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301707,7 +302044,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301717,18 +302054,20 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Velocities were taken from a Maxwell distribution at 298 K 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There were 2 NOTEs +81: Velocities were taken from a Maxwell distribution at 268 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: @@ -301736,23 +302075,19 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: There were 2 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -301761,12 +302096,18 @@ 81: 81: There were 2 NOTEs 81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -301775,30 +302116,30 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -301843,8 +302184,6 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (210 ms) -81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have @@ -301857,6 +302196,8 @@ 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (209 ms) +81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations @@ -301867,17 +302208,15 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: There were 2 NOTEs +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: @@ -301885,13 +302224,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: There were 2 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301918,17 +302259,17 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 2 running as a composite GROMACS +81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: This is simulation 1 out of 2 running as a composite GROMACS +81: Using 1 OpenMP thread per MPI processThis is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: -81: Using 1 OpenMP thread per MPI process +81: 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -301952,29 +302293,29 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.1%. -81: The balanceable part of the MD step is 32%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.7%. +81: Average load imbalance: 1.4%. +81: The balanceable part of the MD step is 33%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.5%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.3%. -81: The balanceable part of the MD step is 36%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.4%. +81: Average load imbalance: 0.9%. +81: The balanceable part of the MD step is 34%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.3%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (178 ms) -81: [----------] 2 tests from VV/ReplicaExchangeTest (389 ms total) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (219 ms) +81: [----------] 2 tests from VV/ReplicaExchangeTest (429 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 10 tests from 2 test suites ran. (1954 ms total) +81: [==========] 10 tests from 2 test suites ran. (2146 ms total) 81: [ PASSED ] 10 tests. -81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 2.23 sec +81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 2.40 sec test 82 Start 82: MdrunMpi1RankPmeTests @@ -301984,7 +302325,7 @@ 82: [==========] Running 19 tests from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 19 tests from ReproducesEnergies/PmeTest -82: Setting the LD random seed to -11675242 +82: Setting the LD random seed to -696422475 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -302030,7 +302371,7 @@ 82: For a correct single-point energy evaluation with nsteps = 0, use 82: continuation = yes to avoid constraining the input coordinates. 82: -82: Setting the LD random seed to -336107853 +82: Setting the LD random seed to -13312514 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -302063,8 +302404,6 @@ 82: 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: The optimal PME mesh load for parallel simulations is below 0.5 82: and for highly parallel simulations between 0.25 and 0.33, @@ -302073,6 +302412,8 @@ 82: 82: 82: There were 3 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302091,11 +302432,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 199.6 +82: Time: 0.038 0.019 199.5 82: (ns/day) (hour/ns) -82: Performance: 85.767 0.280 +82: Performance: 95.971 0.250 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (188 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (168 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302114,11 +302455,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.034 0.017 199.5 +82: Time: 0.034 0.017 199.4 82: (ns/day) (hour/ns) -82: Performance: 107.791 0.223 +82: Performance: 107.327 0.224 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (21 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (20 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302159,11 +302500,11 @@ 82: 0 steps, 0.0 ps. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.001 193.2 +82: Time: 0.003 0.001 193.8 82: (ns/day) (hour/ns) -82: Performance: 60.388 0.397 +82: Performance: 59.889 0.401 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (596 ms) +82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (546 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302261,11 +302602,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.043 0.021 199.5 +82: Time: 0.035 0.018 199.4 82: (ns/day) (hour/ns) -82: Performance: 85.031 0.282 +82: Performance: 103.577 0.232 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (26 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (21 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302282,10 +302623,10 @@ 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -82: [----------] 19 tests from ReproducesEnergies/PmeTest (835 ms total) +82: [----------] 19 tests from ReproducesEnergies/PmeTest (758 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 19 tests from 1 test suite ran. (863 ms total) +82: [==========] 19 tests from 1 test suite ran. (783 ms total) 82: [ PASSED ] 4 tests. 82: [ SKIPPED ] 15 tests, listed below: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302303,7 +302644,7 @@ 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 1.13 sec +82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 1.03 sec test 83 Start 83: MdrunMpi2RankPmeTests @@ -302313,7 +302654,7 @@ 83: [==========] Running 19 tests from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 19 tests from ReproducesEnergies/PmeTest -83: Setting the LD random seed to 1878781374 +83: Setting the LD random seed to -1890108597 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302342,6 +302683,8 @@ 83: Calculating fourier grid dimensions for X Y Z 83: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 83: +83: Estimate for the relative computational load of the PME mesh part: 1.00 +83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 83: and for highly parallel simulations between 0.25 and 0.33, @@ -302351,15 +302694,13 @@ 83: 83: There were 2 NOTEs 83: -83: Estimate for the relative computational load of the PME mesh part: 1.00 -83: 83: This run will generate roughly 0 Mb of data 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: For a correct single-point energy evaluation with nsteps = 0, use 83: continuation = yes to avoid constraining the input coordinates. 83: -83: Setting the LD random seed to -1776421507 +83: Setting the LD random seed to -558137605 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302392,7 +302733,6 @@ 83: 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: -83: This run will generate roughly 0 Mb of data 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 @@ -302402,6 +302742,7 @@ 83: 83: 83: There were 3 NOTEs +83: This run will generate roughly 0 Mb of data 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302422,20 +302763,20 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.4%. -83: The balanceable part of the MD step is 9%, load imbalance is computed from this. +83: Average load imbalance: 3.1%. +83: The balanceable part of the MD step is 8%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.2%. 83: 83: -83: NOTE: 39 % of the run time was spent communicating energies, +83: NOTE: 30 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.134 0.033 398.9 +83: Time: 0.074 0.019 398.8 83: (ns/day) (hour/ns) -83: Performance: 54.161 0.443 +83: Performance: 98.057 0.245 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (202 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (168 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302456,20 +302797,20 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 0.9%. -83: The balanceable part of the MD step is 9%, load imbalance is computed from this. +83: Average load imbalance: 1.8%. +83: The balanceable part of the MD step is 7%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.1%. 83: 83: -83: NOTE: 35 % of the run time was spent communicating energies, +83: NOTE: 28 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.101 0.025 398.8 +83: Time: 0.069 0.017 398.8 83: (ns/day) (hour/ns) -83: Performance: 71.455 0.336 +83: Performance: 105.531 0.227 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (31 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (21 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -302492,11 +302833,11 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.005 0.001 377.5 +83: Time: 0.005 0.001 378.6 83: (ns/day) (hour/ns) -83: Performance: 69.630 0.345 +83: Performance: 60.162 0.399 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (574 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (530 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -302519,11 +302860,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.076 0.019 397.7 +83: Time: 0.076 0.019 397.2 83: (ns/day) (hour/ns) -83: Performance: 94.321 0.254 +83: Performance: 94.705 0.253 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (133 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (121 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302542,11 +302883,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.069 0.017 397.7 +83: Time: 0.078 0.020 397.8 83: (ns/day) (hour/ns) -83: Performance: 105.137 0.228 +83: Performance: 92.309 0.260 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (22 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (23 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -302569,11 +302910,11 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.006 0.002 342.5 +83: Time: 0.005 0.002 351.2 83: (ns/day) (hour/ns) -83: Performance: 50.109 0.479 +83: Performance: 55.200 0.435 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (432 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (398 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -302598,28 +302939,28 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.1%. -83: The balanceable part of the MD step is 9%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.2%. +83: Average load imbalance: 0.8%. +83: The balanceable part of the MD step is 7%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.1%. 83: 83: -83: NOTE: 29 % of the run time was spent communicating energies, +83: NOTE: 27 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.063 0.016 398.7 +83: Time: 0.069 0.017 398.3 83: (ns/day) (hour/ns) -83: Performance: 114.251 0.210 +83: Performance: 104.072 0.231 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (21 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (22 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -83: [----------] 19 tests from ReproducesEnergies/PmeTest (1420 ms total) +83: [----------] 19 tests from ReproducesEnergies/PmeTest (1287 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 19 tests from 1 test suite ran. (1450 ms total) +83: [==========] 19 tests from 1 test suite ran. (1320 ms total) 83: [ PASSED ] 7 tests. 83: [ SKIPPED ] 12 tests, listed below: 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302634,7 +302975,7 @@ 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 1.72 sec +83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 1.56 sec test 84 Start 84: MdrunCoordinationBasicTests1Rank @@ -302660,6 +303001,12 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302670,12 +303017,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -302692,9 +303033,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.016 99.8 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 90.464 0.265 +84: Performance: 101.946 0.235 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302717,8 +303058,6 @@ 84: determining the Verlet buffer size 84: 84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302727,6 +303066,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: There were 3 NOTEs +84: 84: This run will generate roughly 0 Mb of data 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302742,9 +303083,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 162.841 0.147 +84: Performance: 179.113 0.134 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302767,6 +303108,12 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302777,12 +303124,6 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: 84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). @@ -302807,9 +303148,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.5 +84: Time: 0.010 0.010 99.7 84: (ns/day) (hour/ns) -84: Performance: 165.381 0.145 +84: Performance: 151.132 0.159 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302826,6 +303167,8 @@ 84: Generated 1 of the 1 non-bonded parameter combinations 84: 84: Excluding 1 bonded neighbours molecule type 'Argon' +84: +84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -302833,18 +303176,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: COM removal frequency is set to (1). -84: Other settings require a global communication frequency of 100. -84: Note that this will require additional global communication steps, -84: which will reduce performance when using multiple ranks. -84: Consider setting nstcomm to a multiple of 100. -84: -84: -84: There were 4 NOTEs -84: -84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302854,6 +303185,16 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: COM removal frequency is set to (1). +84: Other settings require a global communication frequency of 100. +84: Note that this will require additional global communication steps, +84: which will reduce performance when using multiple ranks. +84: Consider setting nstcomm to a multiple of 100. +84: +84: +84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -302868,9 +303209,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.8 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 129.449 0.185 +84: Performance: 115.248 0.208 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302929,9 +303270,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.8 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 125.213 0.192 +84: Performance: 101.623 0.236 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302957,16 +303298,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: COM removal frequency is set to (1). -84: Other settings require a global communication frequency of 100. -84: Note that this will require additional global communication steps, -84: which will reduce performance when using multiple ranks. -84: Consider setting nstcomm to a multiple of 100. -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302976,6 +303307,16 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: COM removal frequency is set to (1). +84: Other settings require a global communication frequency of 100. +84: Note that this will require additional global communication steps, +84: which will reduce performance when using multiple ranks. +84: Consider setting nstcomm to a multiple of 100. +84: +84: +84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used @@ -302990,18 +303331,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.8 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 119.080 0.202 +84: Performance: 109.615 0.219 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (95 ms) -84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (95 ms total) +84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (94 ms) +84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (94 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 1 test from 1 test suite ran. (110 ms total) +84: [==========] 1 test from 1 test suite ran. (115 ms total) 84: [ PASSED ] 1 test. -84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.38 sec +84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.36 sec test 85 Start 85: MdrunCoordinationBasicTests2Ranks @@ -303064,18 +303405,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 199.4 +85: Time: 0.029 0.015 199.4 85: (ns/day) (hour/ns) -85: Performance: 108.659 0.221 +85: Performance: 99.323 0.242 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303106,9 +303447,9 @@ 85: 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: -85: There were 3 NOTEs -85: 85: This run will generate roughly 0 Mb of data +85: +85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used @@ -303128,23 +303469,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.009 198.6 +85: Time: 0.017 0.008 198.7 85: (ns/day) (hour/ns) -85: Performance: 156.934 0.153 +85: Performance: 176.808 0.136 +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303208,25 +303549,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.5%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.4%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.033 0.017 199.5 +85: Time: 0.017 0.009 198.5 85: (ns/day) (hour/ns) -85: Performance: 88.514 0.271 +85: Performance: 166.717 0.144 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303287,23 +303627,28 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.9%. +85: Average load imbalance: 18.3%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.4%. +85: Part of the total run time spent waiting due to load imbalance: 7.8%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 7.8 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.079 0.040 199.8 +85: Time: 0.023 0.012 199.0 85: (ns/day) (hour/ns) -85: Performance: 37.048 0.648 +85: Performance: 124.397 0.193 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303364,23 +303709,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.9%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.072 0.036 199.7 +85: Time: 0.023 0.011 199.4 85: (ns/day) (hour/ns) -85: Performance: 40.924 0.586 +85: Performance: 128.844 0.186 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303441,30 +303787,31 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 5.1%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.7%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.0%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.058 0.029 199.6 +85: Time: 0.024 0.012 199.4 85: (ns/day) (hour/ns) -85: Performance: 50.707 0.473 +85: Performance: 123.820 0.194 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (227 ms) -85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (227 ms total) +85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (92 ms) +85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (92 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 1 test from 1 test suite ran. (261 ms total) +85: [==========] 1 test from 1 test suite ran. (120 ms total) 85: [ PASSED ] 1 test. -85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.53 sec +85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.37 sec test 86 Start 86: MdrunCoordinationCouplingTests1Rank @@ -303522,9 +303869,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.8 +86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) -86: Performance: 110.818 0.217 +86: Performance: 96.623 0.248 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303572,9 +303919,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 203.233 0.118 +86: Performance: 166.296 0.144 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303592,16 +303939,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303618,6 +303955,16 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303632,9 +303979,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 196.654 0.122 +86: Performance: 179.672 0.134 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303693,9 +304040,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.012 0.012 99.7 86: (ns/day) (hour/ns) -86: Performance: 142.379 0.169 +86: Performance: 119.889 0.200 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303721,16 +304068,6 @@ 86: determining the Verlet buffer size 86: 86: -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 100. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 100. -86: -86: -86: There were 4 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303740,6 +304077,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 100. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 100. +86: +86: +86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303754,9 +304101,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.014 0.014 99.6 86: (ns/day) (hour/ns) -86: Performance: 128.694 0.186 +86: Performance: 102.405 0.234 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303777,6 +304124,10 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303784,10 +304135,6 @@ 86: determining the Verlet buffer size 86: 86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data @@ -303815,12 +304162,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.8 +86: Time: 0.012 0.012 99.6 86: (ns/day) (hour/ns) -86: Performance: 117.784 0.204 +86: Performance: 117.854 0.204 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (89 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (93 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -303879,7 +304226,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.013 0.013 99.7 86: (ns/day) (hour/ns) -86: Performance: 114.821 0.209 +86: Performance: 110.657 0.217 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303935,9 +304282,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.8 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 62.919 0.381 +86: Performance: 165.759 0.145 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303995,9 +304342,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.9 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 57.756 0.416 +86: Performance: 186.758 0.129 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304029,6 +304376,10 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304038,10 +304389,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304056,9 +304403,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.039 0.039 99.9 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 37.316 0.643 +86: Performance: 77.722 0.309 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304117,9 +304464,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.025 0.025 99.8 86: (ns/day) (hour/ns) -86: Performance: 43.431 0.553 +86: Performance: 59.783 0.401 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304151,10 +304498,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304164,6 +304507,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304178,12 +304525,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.033 99.9 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 43.850 0.547 +86: Performance: 63.025 0.381 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (263 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (140 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304215,9 +304562,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304232,9 +304579,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.9 +86: Time: 0.014 0.014 99.7 86: (ns/day) (hour/ns) -86: Performance: 62.654 0.383 +86: Performance: 106.043 0.226 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304282,9 +304629,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 101.697 0.236 +86: Performance: 94.216 0.255 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304302,6 +304649,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304311,15 +304664,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304336,7 +304683,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 82.163 0.292 +86: Performance: 82.317 0.292 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304355,6 +304702,10 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304362,16 +304713,12 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: There were 3 NOTEs 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -304387,9 +304734,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.9 +86: Time: 0.025 0.025 99.8 86: (ns/day) (hour/ns) -86: Performance: 60.444 0.397 +86: Performance: 59.617 0.403 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304406,6 +304753,8 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304413,10 +304762,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304425,6 +304770,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -304440,9 +304787,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.9 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 61.275 0.392 +86: Performance: 62.765 0.382 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304468,6 +304815,8 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304477,8 +304826,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304495,10 +304842,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 63.267 0.379 +86: Performance: 63.968 0.375 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (185 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (173 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304524,14 +304871,14 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: +86: +86: There were 3 NOTEs 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -304547,9 +304894,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.8 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 119.616 0.201 +86: Performance: 75.566 0.318 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304565,14 +304912,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304583,6 +304922,14 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304597,9 +304944,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.7 +86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 100.101 0.240 +86: Performance: 136.287 0.176 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304624,8 +304971,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304634,6 +304979,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -304649,9 +304996,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.7 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 79.034 0.304 +86: Performance: 83.372 0.288 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304702,9 +305049,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.7 +86: Time: 0.022 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 60.180 0.399 +86: Performance: 65.740 0.365 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304755,9 +305102,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.7 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 60.869 0.394 +86: Performance: 61.158 0.392 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304791,9 +305138,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304808,9 +305155,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.7 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 62.255 0.386 +86: Performance: 60.479 0.397 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (174 ms) @@ -304858,9 +305205,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.6 +86: Time: 0.016 0.016 99.7 86: (ns/day) (hour/ns) -86: Performance: 120.348 0.199 +86: Performance: 93.010 0.258 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304878,8 +305225,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304888,6 +305233,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -304904,9 +305251,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.014 0.014 99.8 86: (ns/day) (hour/ns) -86: Performance: 116.411 0.206 +86: Performance: 103.997 0.231 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304960,9 +305307,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.5 +86: Time: 0.017 0.017 99.8 86: (ns/day) (hour/ns) -86: Performance: 81.010 0.296 +86: Performance: 86.481 0.278 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305017,9 +305364,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.8 +86: Time: 0.024 0.024 99.9 86: (ns/day) (hour/ns) -86: Performance: 63.708 0.377 +86: Performance: 61.083 0.393 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -305048,7 +305395,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). @@ -305059,6 +305405,7 @@ 86: 86: 86: There were 3 NOTEs +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305074,9 +305421,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.8 +86: Time: 0.024 0.024 99.9 86: (ns/day) (hour/ns) -86: Performance: 62.174 0.386 +86: Performance: 61.455 0.391 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -305133,7 +305480,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 61.842 0.388 +86: Performance: 60.660 0.396 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (173 ms) @@ -305189,9 +305536,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) -86: Performance: 114.821 0.209 +86: Performance: 100.075 0.240 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305223,11 +305570,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305243,9 +305590,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.4 +86: Time: 0.016 0.016 99.6 86: (ns/day) (hour/ns) -86: Performance: 113.906 0.211 +86: Performance: 93.296 0.257 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305279,11 +305626,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305301,7 +305648,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.018 0.018 99.7 86: (ns/day) (hour/ns) -86: Performance: 82.188 0.292 +86: Performance: 81.608 0.294 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305358,7 +305705,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 64.346 0.373 +86: Performance: 63.226 0.380 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305413,9 +305760,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 62.591 0.383 +86: Performance: 60.323 0.398 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305470,12 +305817,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 63.932 0.375 +86: Performance: 62.095 0.387 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (174 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (173 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -305502,9 +305849,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305520,9 +305867,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 116.691 0.206 +86: Performance: 96.641 0.248 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305540,8 +305887,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305551,6 +305896,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305566,9 +305913,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 117.017 0.205 +86: Performance: 97.301 0.247 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305596,9 +305943,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305614,9 +305961,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.8 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 88.750 0.270 +86: Performance: 81.767 0.294 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305635,11 +305982,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -305647,6 +305992,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -305663,9 +306010,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 64.695 0.371 +86: Performance: 62.051 0.387 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305682,9 +306029,9 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305712,9 +306059,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.8 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 62.308 0.385 +86: Performance: 63.076 0.380 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305761,12 +306108,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 64.812 0.370 +86: Performance: 61.049 0.393 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (173 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (183 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -305811,9 +306158,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.7 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 105.428 0.228 +86: Performance: 98.246 0.244 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305839,9 +306186,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305857,9 +306204,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.7 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 119.020 0.202 +86: Performance: 186.792 0.128 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305905,9 +306252,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.8 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 85.291 0.281 +86: Performance: 82.749 0.290 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305936,9 +306283,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305956,7 +306303,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 61.352 0.391 +86: Performance: 61.780 0.388 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -305977,8 +306324,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305988,6 +306333,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306003,9 +306350,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.8 +86: Time: 0.026 0.026 99.8 86: (ns/day) (hour/ns) -86: Performance: 64.799 0.370 +86: Performance: 56.821 0.422 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -306034,9 +306381,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306052,12 +306399,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 62.514 0.384 +86: Performance: 61.869 0.388 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (174 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (164 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -306079,11 +306426,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -306092,6 +306437,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306107,9 +306454,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.038 0.038 99.9 +86: Time: 0.014 0.014 99.7 86: (ns/day) (hour/ns) -86: Performance: 38.439 0.624 +86: Performance: 102.245 0.235 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306132,8 +306479,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306143,6 +306488,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306158,9 +306505,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.7 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 82.595 0.291 +86: Performance: 96.108 0.250 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306219,9 +306566,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.7 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 87.262 0.275 +86: Performance: 76.497 0.314 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306255,8 +306602,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -306266,6 +306611,8 @@ 86: 86: 86: There were 4 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306281,9 +306628,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 64.325 0.373 +86: Performance: 61.256 0.392 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306307,9 +306654,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -306345,7 +306692,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 60.546 0.396 +86: Performance: 61.450 0.391 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306405,12 +306752,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.7 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 61.830 0.388 +86: Performance: 63.358 0.379 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (203 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (174 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -306468,9 +306815,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 105.277 0.228 +86: Performance: 98.886 0.243 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306499,10 +306846,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306511,6 +306854,10 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -306527,9 +306874,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.8 +86: Time: 0.014 0.014 99.8 86: (ns/day) (hour/ns) -86: Performance: 71.185 0.337 +86: Performance: 104.504 0.230 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306558,6 +306905,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306568,7 +306916,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: @@ -306588,9 +306935,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.9 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 58.694 0.409 +86: Performance: 80.647 0.298 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306622,10 +306969,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306634,6 +306977,10 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -306650,9 +306997,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.039 0.039 99.9 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 37.679 0.637 +86: Performance: 60.796 0.395 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -306684,10 +307031,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306696,6 +307039,10 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -306712,9 +307059,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.035 99.9 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 42.235 0.568 +86: Performance: 62.180 0.386 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -306746,10 +307093,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306759,6 +307102,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306774,12 +307121,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 59.580 0.403 +86: Performance: 59.978 0.400 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (233 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (173 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -306811,9 +307158,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306829,9 +307176,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.031 99.8 +86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) -86: Performance: 47.562 0.505 +86: Performance: 96.772 0.248 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306880,9 +307227,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.030 99.9 +86: Time: 0.014 0.014 99.7 86: (ns/day) (hour/ns) -86: Performance: 48.920 0.491 +86: Performance: 102.941 0.233 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306933,9 +307280,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.027 99.9 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 55.315 0.434 +86: Performance: 83.645 0.287 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306969,9 +307316,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306987,9 +307334,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.8 +86: Time: 0.025 0.025 99.8 86: (ns/day) (hour/ns) -86: Performance: 42.780 0.561 +86: Performance: 59.709 0.402 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -307021,11 +307368,11 @@ 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: -86: There were 3 NOTEs -86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307041,9 +307388,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 42.700 0.562 +86: Performance: 61.871 0.388 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -307069,8 +307416,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307080,6 +307425,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307095,12 +307442,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.035 99.9 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 42.455 0.565 +86: Performance: 63.765 0.376 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (294 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (173 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -307150,9 +307497,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.9 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 61.754 0.389 +86: Performance: 97.801 0.245 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307175,8 +307522,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307185,6 +307530,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -307201,9 +307548,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 106.124 0.226 +86: Performance: 100.992 0.238 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307228,8 +307575,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307239,6 +307584,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307256,7 +307603,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.017 0.017 99.8 86: (ns/day) (hour/ns) -86: Performance: 87.376 0.275 +86: Performance: 87.829 0.273 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307308,9 +307655,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.7 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 61.566 0.390 +86: Performance: 61.070 0.393 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307336,6 +307683,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 3 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307344,8 +307693,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -307362,9 +307709,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 71.226 0.337 +86: Performance: 60.767 0.395 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307388,9 +307735,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -307398,9 +307745,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307418,10 +307765,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 63.624 0.377 +86: Performance: 63.807 0.376 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (185 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (174 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -307440,8 +307787,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307451,6 +307796,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307466,9 +307813,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.014 0.014 99.5 86: (ns/day) (hour/ns) -86: Performance: 108.385 0.221 +86: Performance: 101.424 0.237 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307494,9 +307841,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307514,7 +307861,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) -86: Performance: 97.192 0.247 +86: Performance: 95.506 0.251 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307568,9 +307915,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.030 99.9 +86: Time: 0.017 0.017 99.8 86: (ns/day) (hour/ns) -86: Performance: 48.929 0.491 +86: Performance: 85.316 0.281 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307625,9 +307972,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.036 99.9 +86: Time: 0.026 0.026 99.9 86: (ns/day) (hour/ns) -86: Performance: 41.199 0.583 +86: Performance: 55.762 0.430 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307648,16 +307995,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 100. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 100. -86: -86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307667,6 +308004,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 100. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 100. +86: +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307682,9 +308029,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.9 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 66.391 0.361 +86: Performance: 63.043 0.381 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307713,6 +308060,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -307722,8 +308071,6 @@ 86: 86: 86: There were 3 NOTEs -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307741,10 +308088,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 61.855 0.388 +86: Performance: 61.477 0.390 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (204 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (173 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -307777,11 +308124,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307797,9 +308144,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.017 0.017 99.8 86: (ns/day) (hour/ns) -86: Performance: 102.716 0.234 +86: Performance: 88.528 0.271 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307821,6 +308168,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307831,7 +308179,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -307851,9 +308198,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.012 0.012 99.7 86: (ns/day) (hour/ns) -86: Performance: 110.774 0.217 +86: Performance: 118.658 0.202 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307887,11 +308234,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307907,9 +308254,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.018 99.8 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 83.927 0.286 +86: Performance: 82.254 0.292 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307964,9 +308311,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.038 0.038 99.9 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 38.881 0.617 +86: Performance: 63.009 0.381 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -307991,9 +308338,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -308001,11 +308348,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308021,9 +308368,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.035 0.035 99.9 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 41.757 0.575 +86: Performance: 62.556 0.384 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -308058,11 +308405,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308078,12 +308425,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.037 0.037 99.9 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 39.630 0.606 +86: Performance: 62.184 0.386 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (231 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (174 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -308102,8 +308449,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308112,6 +308457,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -308128,9 +308475,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.033 99.9 +86: Time: 0.014 0.014 99.7 86: (ns/day) (hour/ns) -86: Performance: 44.627 0.538 +86: Performance: 103.607 0.232 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308174,9 +308521,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.9 +86: Time: 0.015 0.015 99.8 86: (ns/day) (hour/ns) -86: Performance: 62.741 0.383 +86: Performance: 99.112 0.242 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308204,9 +308551,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308222,9 +308569,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.025 99.8 +86: Time: 0.017 0.017 99.8 86: (ns/day) (hour/ns) -86: Performance: 58.200 0.412 +86: Performance: 85.940 0.279 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308253,9 +308600,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308271,9 +308618,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.039 0.039 99.8 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 37.433 0.641 +86: Performance: 64.351 0.373 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308302,9 +308649,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308320,9 +308667,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.034 0.034 99.9 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 42.673 0.562 +86: Performance: 62.276 0.385 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308369,12 +308716,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.036 0.036 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 40.868 0.587 +86: Performance: 61.840 0.388 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (266 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (174 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -308391,7 +308738,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308402,6 +308748,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -308419,9 +308766,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.8 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 121.007 0.198 +86: Performance: 97.978 0.245 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308437,6 +308784,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308446,10 +308794,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308465,9 +308812,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.8 +86: Time: 0.014 0.014 99.8 86: (ns/day) (hour/ns) -86: Performance: 97.418 0.246 +86: Performance: 107.661 0.223 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308487,8 +308834,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308498,6 +308843,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308513,9 +308860,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.8 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 84.724 0.283 +86: Performance: 82.513 0.291 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308562,9 +308909,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.025 99.8 +86: Time: 0.024 0.024 99.9 86: (ns/day) (hour/ns) -86: Performance: 59.936 0.400 +86: Performance: 61.998 0.387 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308583,7 +308930,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308592,10 +308938,11 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308611,9 +308958,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.8 +86: Time: 0.024 0.024 99.9 86: (ns/day) (hour/ns) -86: Performance: 61.029 0.393 +86: Performance: 61.395 0.391 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308638,12 +308985,12 @@ 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: -86: -86: There were 2 NOTEs 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -308660,12 +309007,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.030 99.9 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 48.246 0.497 +86: Performance: 60.011 0.400 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (181 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (173 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308697,9 +309044,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308714,9 +309061,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.039 0.039 100.0 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 37.414 0.641 +86: Performance: 92.240 0.260 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308734,13 +309081,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308750,6 +309090,13 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308764,9 +309111,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.027 99.9 +86: Time: 0.015 0.015 99.9 86: (ns/day) (hour/ns) -86: Performance: 54.104 0.444 +86: Performance: 100.919 0.238 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308791,6 +309138,15 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. @@ -308800,15 +309156,6 @@ 86: 86: 86: There were 4 NOTEs -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -308824,9 +309171,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.029 99.9 +86: Time: 0.020 0.020 99.9 86: (ns/day) (hour/ns) -86: Performance: 51.278 0.468 +86: Performance: 73.460 0.327 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308860,8 +309207,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -308871,6 +309216,8 @@ 86: 86: 86: There were 4 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308885,9 +309232,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.051 0.051 100.0 +86: Time: 0.033 0.033 99.9 86: (ns/day) (hour/ns) -86: Performance: 28.821 0.833 +86: Performance: 45.052 0.533 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308913,16 +309260,6 @@ 86: determining the Verlet buffer size 86: 86: -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 100. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 100. -86: -86: -86: There were 4 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308932,6 +309269,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 100. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 100. +86: +86: +86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308946,9 +309293,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.050 0.050 100.0 +86: Time: 0.032 0.033 99.9 86: (ns/day) (hour/ns) -86: Performance: 29.169 0.823 +86: Performance: 45.181 0.531 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308974,6 +309321,14 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. @@ -308984,14 +309339,6 @@ 86: 86: There were 4 NOTEs 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -309007,12 +309354,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.052 0.052 100.0 +86: Time: 0.033 0.033 99.9 86: (ns/day) (hour/ns) -86: Performance: 28.228 0.850 +86: Performance: 44.008 0.545 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (282 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (172 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309042,6 +309389,10 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309051,10 +309402,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309069,9 +309416,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.048 0.048 100.0 +86: Time: 0.022 0.022 99.9 86: (ns/day) (hour/ns) -86: Performance: 30.534 0.786 +86: Performance: 66.952 0.358 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309127,9 +309474,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.041 0.041 99.9 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 36.034 0.666 +86: Performance: 69.850 0.344 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309168,11 +309515,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309187,9 +309534,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.043 99.9 +86: Time: 0.024 0.024 99.9 86: (ns/day) (hour/ns) -86: Performance: 33.834 0.709 +86: Performance: 61.557 0.390 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309229,11 +309576,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309248,9 +309595,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.054 0.054 99.9 +86: Time: 0.030 0.030 99.9 86: (ns/day) (hour/ns) -86: Performance: 27.321 0.878 +86: Performance: 49.059 0.489 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -309290,11 +309637,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309309,9 +309656,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.053 0.053 99.9 +86: Time: 0.095 0.095 100.0 86: (ns/day) (hour/ns) -86: Performance: 27.840 0.862 +86: Performance: 15.388 1.560 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -309370,12 +309717,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.050 0.050 99.9 +86: Time: 0.029 0.029 99.9 86: (ns/day) (hour/ns) -86: Performance: 29.607 0.811 +86: Performance: 49.852 0.481 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (351 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (275 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309424,9 +309771,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.033 99.9 +86: Time: 0.021 0.021 99.9 86: (ns/day) (hour/ns) -86: Performance: 44.718 0.537 +86: Performance: 69.457 0.346 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309457,9 +309804,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309474,9 +309821,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.9 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 77.764 0.309 +86: Performance: 72.488 0.331 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309509,9 +309856,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data 86: 86: There were 3 NOTEs -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309528,7 +309875,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.024 0.024 99.9 86: (ns/day) (hour/ns) -86: Performance: 61.475 0.390 +86: Performance: 62.068 0.387 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309579,9 +309926,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.030 99.9 +86: Time: 0.029 0.029 99.9 86: (ns/day) (hour/ns) -86: Performance: 48.485 0.495 +86: Performance: 50.920 0.471 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309615,9 +309962,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309632,9 +309979,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.042 0.042 99.9 +86: Time: 0.029 0.029 99.9 86: (ns/day) (hour/ns) -86: Performance: 34.727 0.691 +86: Performance: 50.289 0.477 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309653,6 +310000,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309662,15 +310015,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309687,10 +310034,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.029 0.029 99.9 86: (ns/day) (hour/ns) -86: Performance: 50.529 0.475 +86: Performance: 50.216 0.478 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (222 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (210 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -309735,9 +310082,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.6 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 71.257 0.337 +86: Performance: 68.968 0.348 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309763,9 +310110,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309781,9 +310128,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.8 +86: Time: 0.014 0.014 99.7 86: (ns/day) (hour/ns) -86: Performance: 70.604 0.340 +86: Performance: 102.514 0.234 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309811,8 +310158,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -309822,6 +310167,8 @@ 86: 86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309837,9 +310184,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.027 99.9 +86: Time: 0.017 0.017 99.8 86: (ns/day) (hour/ns) -86: Performance: 53.764 0.446 +86: Performance: 85.030 0.282 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309894,9 +310241,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.058 0.058 99.9 +86: Time: 0.030 0.030 99.9 86: (ns/day) (hour/ns) -86: Performance: 25.493 0.941 +86: Performance: 49.079 0.489 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -309951,9 +310298,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.047 0.047 99.9 +86: Time: 0.030 0.030 99.8 86: (ns/day) (hour/ns) -86: Performance: 31.121 0.771 +86: Performance: 49.567 0.484 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -309982,8 +310329,6 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -309993,6 +310338,8 @@ 86: 86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310008,12 +310355,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.048 0.048 99.9 +86: Time: 0.030 0.030 99.9 86: (ns/day) (hour/ns) -86: Performance: 30.748 0.781 +86: Performance: 49.112 0.489 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (289 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (198 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -310046,11 +310393,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310066,9 +310413,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.046 0.046 99.9 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 31.868 0.753 +86: Performance: 73.859 0.325 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310100,11 +310447,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310120,9 +310467,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.057 0.057 99.9 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 25.611 0.937 +86: Performance: 75.548 0.318 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310176,9 +310523,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.030 99.9 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 48.765 0.492 +86: Performance: 62.356 0.385 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310213,11 +310560,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310233,9 +310580,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.048 0.048 99.9 +86: Time: 0.030 0.030 99.9 86: (ns/day) (hour/ns) -86: Performance: 30.549 0.786 +86: Performance: 49.467 0.485 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310258,9 +310605,9 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310268,12 +310615,12 @@ 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -310290,9 +310637,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.312 0.312 100.0 +86: Time: 0.030 0.030 99.8 86: (ns/day) (hour/ns) -86: Performance: 4.708 5.098 +86: Performance: 49.581 0.484 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310317,7 +310664,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310328,6 +310674,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -310347,12 +310694,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.030 0.030 99.8 +86: Time: 0.029 0.029 99.9 86: (ns/day) (hour/ns) -86: Performance: 48.187 0.498 +86: Performance: 50.445 0.476 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (582 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (208 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -310369,7 +310716,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310378,10 +310724,11 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310397,9 +310744,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.9 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 75.701 0.317 +86: Performance: 69.833 0.344 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310415,15 +310762,15 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: @@ -310443,9 +310790,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.9 +86: Time: 0.021 0.022 98.7 86: (ns/day) (hour/ns) -86: Performance: 75.839 0.316 +86: Performance: 67.618 0.355 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310491,9 +310838,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.024 0.024 99.9 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 60.233 0.398 +86: Performance: 62.842 0.382 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310522,9 +310869,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310540,9 +310887,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.044 0.044 99.9 +86: Time: 0.030 0.030 99.8 86: (ns/day) (hour/ns) -86: Performance: 33.091 0.725 +86: Performance: 48.607 0.494 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310571,9 +310918,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310589,9 +310936,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.046 0.046 99.9 +86: Time: 0.030 0.030 99.9 86: (ns/day) (hour/ns) -86: Performance: 32.178 0.746 +86: Performance: 49.469 0.485 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310638,12 +310985,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.046 0.046 99.9 +86: Time: 0.030 0.030 99.8 86: (ns/day) (hour/ns) -86: Performance: 32.215 0.745 +86: Performance: 48.733 0.492 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (267 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (210 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -310670,9 +311017,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310688,9 +311035,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.053 0.053 99.9 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 27.564 0.871 +86: Performance: 69.854 0.344 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310716,9 +311063,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310734,9 +311081,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.047 0.047 99.9 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 31.486 0.762 +86: Performance: 71.190 0.337 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310764,6 +311111,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -310773,8 +311122,6 @@ 86: 86: 86: There were 3 NOTEs -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310790,9 +311137,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 86.733 0.277 +86: Performance: 60.749 0.395 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310813,6 +311160,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -310823,8 +311172,6 @@ 86: 86: There were 3 NOTEs 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -310847,9 +311194,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.029 99.9 +86: Time: 0.030 0.030 99.8 86: (ns/day) (hour/ns) -86: Performance: 50.444 0.476 +86: Performance: 49.703 0.483 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310906,7 +311253,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.030 0.030 99.9 86: (ns/day) (hour/ns) -86: Performance: 49.087 0.489 +86: Performance: 49.707 0.483 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310963,10 +311310,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.029 0.029 99.9 86: (ns/day) (hour/ns) -86: Performance: 50.467 0.476 +86: Performance: 50.922 0.471 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (268 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (210 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -310982,8 +311329,6 @@ 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -310995,6 +311340,10 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 4 NOTEs +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311004,8 +311353,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311021,9 +311368,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.019 99.7 +86: Time: 0.022 0.022 99.8 86: (ns/day) (hour/ns) -86: Performance: 79.229 0.303 +86: Performance: 66.374 0.362 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311051,8 +311398,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 4 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311062,6 +311407,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311077,9 +311424,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.022 0.022 99.8 +86: Time: 0.020 0.020 99.8 86: (ns/day) (hour/ns) -86: Performance: 67.667 0.355 +86: Performance: 73.847 0.325 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311143,9 +311490,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.026 99.8 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 56.924 0.422 +86: Performance: 62.853 0.382 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311184,6 +311531,7 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). @@ -311194,7 +311542,6 @@ 86: 86: 86: There were 5 NOTEs -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311210,9 +311557,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.051 0.051 99.9 +86: Time: 0.031 0.031 99.8 86: (ns/day) (hour/ns) -86: Performance: 28.665 0.837 +86: Performance: 47.084 0.510 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311277,9 +311624,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.047 0.048 99.9 +86: Time: 0.029 0.029 99.8 86: (ns/day) (hour/ns) -86: Performance: 30.904 0.777 +86: Performance: 49.849 0.481 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311318,6 +311665,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -311327,8 +311676,6 @@ 86: 86: 86: There were 5 NOTEs -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311344,12 +311691,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.048 0.048 99.9 +86: Time: 0.029 0.029 99.8 86: (ns/day) (hour/ns) -86: Performance: 30.469 0.788 +86: Performance: 50.736 0.473 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (277 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (210 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -311368,8 +311715,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311379,6 +311724,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311394,9 +311741,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.046 0.046 99.9 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 31.617 0.759 +86: Performance: 70.257 0.342 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311422,9 +311769,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311440,9 +311787,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.037 0.037 99.9 +86: Time: 0.021 0.021 99.7 86: (ns/day) (hour/ns) -86: Performance: 39.332 0.610 +86: Performance: 69.587 0.345 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311462,8 +311809,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311472,6 +311817,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -311488,9 +311835,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.044 0.044 99.8 +86: Time: 0.024 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 33.242 0.722 +86: Performance: 60.796 0.395 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311519,9 +311866,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311537,9 +311884,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.052 0.052 99.9 +86: Time: 0.030 0.030 99.8 86: (ns/day) (hour/ns) -86: Performance: 28.117 0.854 +86: Performance: 48.302 0.497 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311560,8 +311907,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311570,6 +311915,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -311586,9 +311933,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.042 0.042 99.9 +86: Time: 0.030 0.030 99.8 86: (ns/day) (hour/ns) -86: Performance: 35.326 0.679 +86: Performance: 48.621 0.494 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311637,16 +311984,16 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.030 0.030 99.8 86: (ns/day) (hour/ns) -86: Performance: 48.414 0.496 +86: Performance: 48.781 0.492 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (321 ms) -86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (6074 ms total) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (209 ms) +86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4575 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 25 tests from 1 test suite ran. (6093 ms total) +86: [==========] 25 tests from 1 test suite ran. (4597 ms total) 86: [ PASSED ] 25 tests. -86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 6.37 sec +86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 4.84 sec test 87 Start 87: MdrunCoordinationCouplingTests2Ranks @@ -311672,12 +312019,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -311688,6 +312029,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -311709,18 +312056,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.039 0.020 199.0 +87: Time: 0.027 0.013 199.5 87: (ns/day) (hour/ns) -87: Performance: 75.015 0.320 +87: Performance: 109.302 0.220 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311743,8 +312090,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311754,6 +312099,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -311773,23 +312120,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. +87: Average load imbalance: 1.0%. 87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 199.3 +87: Time: 0.016 0.008 198.5 87: (ns/day) (hour/ns) -87: Performance: 131.962 0.182 +87: Performance: 178.625 0.134 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311819,6 +312166,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. @@ -311828,8 +312177,6 @@ 87: 87: 87: There were 4 NOTEs -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -311848,24 +312195,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 5.8%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.017 199.2 +87: Time: 0.018 0.009 198.8 87: (ns/day) (hour/ns) -87: Performance: 87.643 0.274 +87: Performance: 164.649 0.146 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311896,6 +312244,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -311905,8 +312255,6 @@ 87: 87: 87: There were 4 NOTEs -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -311926,18 +312274,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.045 0.023 199.4 +87: Time: 0.024 0.012 199.2 87: (ns/day) (hour/ns) -87: Performance: 64.499 0.372 +87: Performance: 121.924 0.197 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -312003,19 +312351,19 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.7%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.024 199.3 +87: Time: 0.025 0.012 199.3 87: (ns/day) (hour/ns) -87: Performance: 62.178 0.386 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Performance: 117.827 0.204 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file @@ -312050,7 +312398,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). @@ -312061,6 +312408,7 @@ 87: 87: 87: There were 4 NOTEs +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312079,24 +312427,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 6.0%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.023 199.6 +87: Time: 0.025 0.013 199.4 87: (ns/day) (hour/ns) -87: Performance: 62.997 0.381 +87: Performance: 116.424 0.206 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (178 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (90 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312126,10 +312475,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312139,6 +312484,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312158,18 +312507,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.042 0.021 199.4 +87: Time: 0.025 0.013 199.1 87: (ns/day) (hour/ns) -87: Performance: 70.324 0.341 +87: Performance: 116.115 0.207 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312206,11 +312555,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312230,23 +312579,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.054 0.027 199.5 +87: Time: 0.018 0.009 199.0 87: (ns/day) (hour/ns) -87: Performance: 54.712 0.439 +87: Performance: 161.293 0.149 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312306,23 +312655,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.053 0.026 199.5 +87: Time: 0.037 0.018 199.5 87: (ns/day) (hour/ns) -87: Performance: 55.594 0.432 +87: Performance: 79.448 0.302 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312382,19 +312731,20 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 6.8%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.6%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.080 0.040 199.7 +87: Time: 0.047 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 36.443 0.659 +87: Performance: 61.924 0.388 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -312428,10 +312778,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312441,6 +312787,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312460,18 +312810,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. +87: Average load imbalance: 2.7%. 87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.070 0.035 199.7 +87: Time: 0.056 0.028 199.6 87: (ns/day) (hour/ns) -87: Performance: 41.961 0.572 +87: Performance: 52.392 0.458 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -312536,24 +312886,30 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 18.7%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 7.4%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: +87: NOTE: 7.4 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.059 0.030 199.5 +87: Time: 0.048 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 49.669 0.483 +87: Performance: 60.573 0.396 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (266 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (165 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312577,8 +312933,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312588,6 +312942,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312607,18 +312963,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.6%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.9%. +87: Average load imbalance: 0.5%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.069 0.034 199.5 +87: Time: 0.031 0.015 199.3 87: (ns/day) (hour/ns) -87: Performance: 42.768 0.561 +87: Performance: 95.555 0.251 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312671,23 +313027,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.053 0.027 199.4 +87: Time: 0.029 0.014 199.5 87: (ns/day) (hour/ns) -87: Performance: 54.958 0.437 +87: Performance: 101.526 0.236 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312709,8 +313065,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312720,6 +313074,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312739,23 +313095,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 4.3%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.052 0.026 199.2 +87: Time: 0.037 0.019 199.5 87: (ns/day) (hour/ns) -87: Performance: 56.614 0.424 +87: Performance: 78.790 0.305 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312778,6 +313134,8 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312787,8 +313145,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312808,18 +313164,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. +87: Average load imbalance: 3.2%. 87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.057 0.029 199.6 +87: Time: 0.048 0.024 199.6 87: (ns/day) (hour/ns) -87: Performance: 51.284 0.468 +87: Performance: 60.900 0.394 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -312847,8 +313203,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312857,6 +313211,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -312876,23 +313232,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 6.4%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.6%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.057 0.029 199.7 +87: Time: 0.046 0.023 199.7 87: (ns/day) (hour/ns) -87: Performance: 51.315 0.468 +87: Performance: 63.172 0.380 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312922,11 +313279,11 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: There were 3 NOTEs -87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312945,25 +313302,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 4.8%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.058 0.029 199.7 +87: Time: 0.047 0.024 199.6 87: (ns/day) (hour/ns) -87: Performance: 50.852 0.472 +87: Performance: 62.328 0.385 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (295 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (176 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -312987,8 +313343,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312997,6 +313351,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -313016,19 +313372,20 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 5.7%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.9%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.067 0.033 199.7 +87: Time: 0.029 0.015 199.3 87: (ns/day) (hour/ns) -87: Performance: 43.851 0.547 +87: Performance: 100.646 0.238 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313044,6 +313401,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -313054,12 +313417,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -313081,23 +313438,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. +87: Average load imbalance: 2.7%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.048 0.024 199.6 +87: Time: 0.030 0.015 199.4 87: (ns/day) (hour/ns) -87: Performance: 61.126 0.393 +87: Performance: 98.868 0.243 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313127,9 +313484,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -313148,24 +313505,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 10.7%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.5%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.052 0.026 199.5 +87: Time: 0.035 0.018 199.5 87: (ns/day) (hour/ns) -87: Performance: 56.800 0.423 +87: Performance: 83.320 0.288 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313218,22 +313576,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.071 0.036 199.7 +87: Time: 0.047 0.024 199.6 87: (ns/day) (hour/ns) -87: Performance: 41.137 0.583 +87: Performance: 62.232 0.386 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313265,9 +313623,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -313287,22 +313645,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 4.6%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.9%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.054 0.027 199.7 +87: Time: 0.086 0.043 199.8 87: (ns/day) (hour/ns) -87: Performance: 54.644 0.439 +87: Performance: 34.092 0.704 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313326,8 +313684,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313336,6 +313692,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -313356,23 +313714,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 3.7%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.078 0.039 199.8 +87: Time: 0.024 0.012 199.4 87: (ns/day) (hour/ns) -87: Performance: 37.423 0.641 +87: Performance: 120.221 0.200 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (271 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (176 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -313389,6 +313747,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313396,12 +313755,11 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: +87: There were 2 NOTEs 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313423,9 +313781,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.052 0.026 199.6 +87: Time: 0.031 0.015 199.5 87: (ns/day) (hour/ns) -87: Performance: 56.623 0.424 +87: Performance: 95.973 0.250 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313451,9 +313809,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313475,14 +313833,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.040 0.020 199.2 +87: Time: 0.030 0.015 199.5 87: (ns/day) (hour/ns) -87: Performance: 72.947 0.329 +87: Performance: 97.751 0.246 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313499,16 +313857,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313518,6 +313866,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313539,14 +313897,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.050 0.025 199.7 +87: Time: 0.035 0.018 199.3 87: (ns/day) (hour/ns) -87: Performance: 58.508 0.410 +87: Performance: 83.433 0.288 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313604,13 +313962,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.079 0.040 199.8 +87: Time: 0.054 0.027 199.7 87: (ns/day) (hour/ns) -87: Performance: 37.073 0.647 +87: Performance: 54.026 0.444 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313629,6 +313987,14 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -313639,14 +314005,6 @@ 87: 87: There were 3 NOTEs 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -313669,13 +314027,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.059 0.030 199.5 +87: Time: 0.048 0.024 199.7 87: (ns/day) (hour/ns) -87: Performance: 49.518 0.485 +87: Performance: 61.591 0.390 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313694,16 +314052,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313713,6 +314061,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313734,14 +314092,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 199.4 +87: Time: 0.046 0.023 199.6 87: (ns/day) (hour/ns) -87: Performance: 64.270 0.373 +87: Performance: 64.253 0.374 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (248 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (175 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -313774,11 +314132,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313800,9 +314158,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 199.0 +87: Time: 0.027 0.014 199.3 87: (ns/day) (hour/ns) -87: Performance: 90.769 0.264 +87: Performance: 107.158 0.224 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313856,18 +314214,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 199.0 +87: Time: 0.029 0.015 199.3 87: (ns/day) (hour/ns) -87: Performance: 140.997 0.170 +87: Performance: 100.598 0.239 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313890,10 +314248,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313903,6 +314257,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313924,14 +314282,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.017 199.3 +87: Time: 0.034 0.017 199.6 87: (ns/day) (hour/ns) -87: Performance: 88.106 0.272 +87: Performance: 87.126 0.275 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313955,10 +314313,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313968,6 +314322,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313989,9 +314347,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 199.4 +87: Time: 0.048 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 63.710 0.377 +87: Performance: 61.481 0.390 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -314028,11 +314386,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314054,9 +314412,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.059 0.029 199.5 +87: Time: 0.050 0.025 199.5 87: (ns/day) (hour/ns) -87: Performance: 49.865 0.481 +87: Performance: 58.945 0.407 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -314085,10 +314443,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314098,6 +314452,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314119,14 +314477,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.077 0.038 199.7 +87: Time: 0.047 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 38.336 0.626 +87: Performance: 62.381 0.385 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (204 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (171 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -314139,9 +314497,6 @@ 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: @@ -314154,6 +314509,9 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -314177,9 +314535,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.071 0.036 199.6 +87: Time: 0.029 0.015 199.2 87: (ns/day) (hour/ns) -87: Performance: 41.069 0.584 +87: Performance: 101.041 0.238 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314197,8 +314555,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314208,6 +314564,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314229,14 +314587,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.050 0.025 199.6 +87: Time: 0.028 0.014 199.2 87: (ns/day) (hour/ns) -87: Performance: 59.064 0.406 +87: Performance: 105.345 0.228 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314253,8 +314611,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314264,6 +314620,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314285,14 +314643,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.043 0.021 199.5 +87: Time: 0.034 0.017 199.3 87: (ns/day) (hour/ns) -87: Performance: 68.853 0.349 +87: Performance: 85.242 0.282 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314308,6 +314666,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314318,7 +314677,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -314342,9 +314700,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.083 0.041 199.8 +87: Time: 0.047 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 35.541 0.675 +87: Performance: 62.477 0.384 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -314375,9 +314733,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314399,9 +314757,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.079 0.039 199.5 +87: Time: 0.048 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 37.312 0.643 +87: Performance: 61.317 0.391 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -314456,14 +314814,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.061 0.030 199.6 +87: Time: 0.048 0.024 199.6 87: (ns/day) (hour/ns) -87: Performance: 48.313 0.497 +87: Performance: 61.254 0.392 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (268 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (175 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -314478,9 +314836,11 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314491,8 +314851,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314514,9 +314872,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.013 199.2 +87: Time: 0.029 0.015 199.2 87: (ns/day) (hour/ns) -87: Performance: 108.914 0.220 +87: Performance: 100.240 0.239 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314542,9 +314900,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314566,14 +314924,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.013 199.2 +87: Time: 0.030 0.015 199.4 87: (ns/day) (hour/ns) -87: Performance: 110.109 0.218 +87: Performance: 98.403 0.244 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314598,9 +314956,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314622,14 +314980,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.016 199.1 +87: Time: 0.034 0.017 199.3 87: (ns/day) (hour/ns) -87: Performance: 89.592 0.268 +87: Performance: 86.443 0.278 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314679,9 +315037,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.058 0.029 199.5 +87: Time: 0.046 0.023 199.5 87: (ns/day) (hour/ns) -87: Performance: 50.666 0.474 +87: Performance: 63.137 0.380 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -314736,13 +315094,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.070 0.035 199.7 +87: Time: 0.046 0.023 199.5 87: (ns/day) (hour/ns) -87: Performance: 41.747 0.575 +87: Performance: 63.850 0.376 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314793,14 +315151,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.057 0.028 199.7 +87: Time: 0.046 0.023 199.6 87: (ns/day) (hour/ns) -87: Performance: 51.697 0.464 +87: Performance: 63.197 0.380 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (219 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (177 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -314822,6 +315180,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314830,11 +315189,10 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314856,9 +315214,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.068 0.034 199.7 +87: Time: 0.038 0.019 199.4 87: (ns/day) (hour/ns) -87: Performance: 43.219 0.555 +87: Performance: 77.266 0.311 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314913,14 +315271,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.023 199.5 +87: Time: 0.019 0.010 198.7 87: (ns/day) (hour/ns) -87: Performance: 62.880 0.382 +87: Performance: 151.780 0.158 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314940,6 +315298,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314950,7 +315309,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). @@ -314982,14 +315340,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.051 0.026 199.6 +87: Time: 0.035 0.017 199.5 87: (ns/day) (hour/ns) -87: Performance: 57.002 0.421 +87: Performance: 84.198 0.285 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315010,9 +315368,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -315052,13 +315410,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.071 0.036 199.8 +87: Time: 0.047 0.024 199.6 87: (ns/day) (hour/ns) -87: Performance: 41.248 0.582 +87: Performance: 61.919 0.388 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315082,6 +315440,14 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -315092,14 +315458,6 @@ 87: 87: There were 4 NOTEs 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -315122,13 +315480,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.065 0.032 199.7 +87: Time: 0.047 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 45.457 0.528 +87: Performance: 62.242 0.386 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315192,14 +315550,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.059 0.030 199.7 +87: Time: 0.048 0.024 199.3 87: (ns/day) (hour/ns) -87: Performance: 49.416 0.486 +87: Performance: 61.231 0.392 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (276 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (171 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -315229,10 +315587,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315241,6 +315595,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -315259,13 +315617,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.017 199.4 +87: Time: 0.027 0.013 199.5 87: (ns/day) (hour/ns) -87: Performance: 88.380 0.272 +87: Performance: 109.386 0.219 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315294,10 +315652,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315307,6 +315661,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315328,14 +315686,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.4 +87: Time: 0.030 0.015 199.4 87: (ns/day) (hour/ns) -87: Performance: 105.165 0.228 +87: Performance: 97.061 0.247 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315371,11 +315729,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315397,14 +315755,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.036 0.018 199.0 +87: Time: 0.032 0.016 199.4 87: (ns/day) (hour/ns) -87: Performance: 81.604 0.294 +87: Performance: 90.548 0.265 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315441,11 +315799,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315467,13 +315825,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.023 199.4 +87: Time: 0.047 0.023 199.5 87: (ns/day) (hour/ns) -87: Performance: 62.754 0.382 +87: Performance: 62.794 0.382 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315503,10 +315861,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315515,6 +315869,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -315537,13 +315895,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.048 0.024 199.4 +87: Time: 0.046 0.023 199.6 87: (ns/day) (hour/ns) -87: Performance: 61.639 0.389 +87: Performance: 63.259 0.379 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315607,14 +315965,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 199.2 +87: Time: 0.047 0.024 199.6 87: (ns/day) (hour/ns) -87: Performance: 63.012 0.381 +87: Performance: 61.930 0.388 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (177 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (174 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -315646,9 +316004,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315666,13 +316024,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.9 +87: Time: 0.031 0.016 198.8 87: (ns/day) (hour/ns) -87: Performance: 114.015 0.210 +87: Performance: 92.865 0.258 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315693,7 +316051,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315704,6 +316061,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -315723,18 +316081,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 199.1 +87: Time: 0.027 0.014 199.4 87: (ns/day) (hour/ns) -87: Performance: 125.864 0.191 +87: Performance: 108.175 0.222 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315756,8 +316114,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315766,6 +316122,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -315788,14 +316146,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.017 199.0 +87: Time: 0.036 0.018 199.5 87: (ns/day) (hour/ns) -87: Performance: 88.179 0.272 +87: Performance: 82.205 0.292 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315850,13 +316208,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.078 0.039 199.5 +87: Time: 0.044 0.022 199.4 87: (ns/day) (hour/ns) -87: Performance: 37.561 0.639 +87: Performance: 66.090 0.363 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315888,8 +316246,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: 87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -315912,9 +316270,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.078 0.039 199.6 +87: Time: 0.048 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 37.729 0.636 +87: Performance: 61.645 0.389 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -315950,9 +316308,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315974,14 +316332,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.074 0.037 199.7 +87: Time: 0.046 0.023 199.4 87: (ns/day) (hour/ns) -87: Performance: 39.621 0.606 +87: Performance: 63.385 0.379 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (233 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (176 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -316037,9 +316395,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.072 0.036 199.6 +87: Time: 0.029 0.015 199.1 87: (ns/day) (hour/ns) -87: Performance: 40.469 0.593 +87: Performance: 100.573 0.239 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316070,9 +316428,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316090,18 +316448,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.9 +87: Time: 0.031 0.015 199.2 87: (ns/day) (hour/ns) -87: Performance: 114.180 0.210 +87: Performance: 95.722 0.251 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316131,9 +316489,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316155,14 +316513,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.032 0.016 199.2 +87: Time: 0.036 0.018 199.3 87: (ns/day) (hour/ns) -87: Performance: 90.324 0.266 +87: Performance: 81.916 0.293 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316185,8 +316543,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316196,6 +316552,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316213,17 +316571,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.023 199.4 +87: Time: 0.051 0.025 199.5 87: (ns/day) (hour/ns) -87: Performance: 62.769 0.382 +87: Performance: 57.630 0.416 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316279,13 +316637,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.050 0.025 199.5 +87: Time: 0.043 0.022 199.4 87: (ns/day) (hour/ns) -87: Performance: 58.269 0.412 +87: Performance: 68.007 0.353 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316309,8 +316667,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316319,6 +316675,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -316337,18 +316695,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 199.5 +87: Time: 0.063 0.031 199.6 87: (ns/day) (hour/ns) -87: Performance: 64.153 0.374 +87: Performance: 46.792 0.513 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (207 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (175 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316375,9 +316733,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316395,13 +316753,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.3 +87: Time: 0.031 0.015 199.3 87: (ns/day) (hour/ns) -87: Performance: 104.880 0.229 +87: Performance: 95.741 0.251 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316417,13 +316775,13 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: @@ -316447,18 +316805,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.012 199.4 +87: Time: 0.030 0.015 199.1 87: (ns/day) (hour/ns) -87: Performance: 118.068 0.203 +87: Performance: 97.697 0.246 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316515,14 +316873,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.038 0.019 199.6 +87: Time: 0.036 0.018 199.3 87: (ns/day) (hour/ns) -87: Performance: 76.929 0.312 +87: Performance: 80.511 0.298 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316538,6 +316896,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316546,7 +316905,6 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: @@ -316576,13 +316934,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.047 0.023 199.6 87: (ns/day) (hour/ns) -87: Performance: 62.710 0.383 +87: Performance: 62.537 0.384 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -316613,7 +316971,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). @@ -316624,6 +316981,7 @@ 87: 87: 87: There were 3 NOTEs +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316641,17 +316999,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.044 0.022 199.6 +87: Time: 0.047 0.023 199.6 87: (ns/day) (hour/ns) -87: Performance: 66.507 0.361 +87: Performance: 62.700 0.383 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316668,9 +317026,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -316706,18 +317064,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.045 0.023 199.6 +87: Time: 0.046 0.023 199.6 87: (ns/day) (hour/ns) -87: Performance: 65.122 0.369 +87: Performance: 63.770 0.376 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (176 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (172 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -316738,13 +317096,9 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316754,6 +317108,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -316772,13 +317130,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.8 +87: Time: 0.029 0.015 199.2 87: (ns/day) (hour/ns) -87: Performance: 110.552 0.217 +87: Performance: 100.820 0.238 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316810,11 +317168,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316836,14 +317194,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 199.4 +87: Time: 0.031 0.016 199.3 87: (ns/day) (hour/ns) -87: Performance: 114.006 0.211 +87: Performance: 94.672 0.254 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316874,11 +317232,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316896,18 +317254,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.456 1.228 200.0 +87: Time: 0.036 0.018 199.5 87: (ns/day) (hour/ns) -87: Performance: 1.196 20.066 +87: Performance: 82.030 0.293 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316939,11 +317297,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316965,9 +317323,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.078 0.039 199.6 +87: Time: 0.048 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 37.438 0.641 +87: Performance: 60.451 0.397 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file @@ -317030,9 +317388,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.075 0.037 199.7 +87: Time: 0.048 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 39.368 0.610 +87: Performance: 61.632 0.389 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file @@ -317061,10 +317419,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317073,6 +317427,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -317095,14 +317453,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.075 0.038 199.7 +87: Time: 0.047 0.023 199.5 87: (ns/day) (hour/ns) -87: Performance: 39.111 0.614 +87: Performance: 62.905 0.382 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (1448 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (175 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -317123,8 +317481,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: -87: There were 2 NOTEs 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -317132,6 +317488,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317153,9 +317511,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.070 0.035 199.6 +87: Time: 0.031 0.016 199.2 87: (ns/day) (hour/ns) -87: Performance: 42.171 0.569 +87: Performance: 94.199 0.255 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317173,8 +317531,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317183,6 +317539,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -317205,14 +317563,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.053 0.026 199.3 +87: Time: 0.029 0.015 199.3 87: (ns/day) (hour/ns) -87: Performance: 55.565 0.432 +87: Performance: 101.145 0.237 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317227,9 +317585,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317240,6 +317595,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317261,14 +317619,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.051 0.025 199.4 +87: Time: 0.037 0.018 199.4 87: (ns/day) (hour/ns) -87: Performance: 57.835 0.415 +87: Performance: 79.774 0.301 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317318,13 +317676,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.050 0.025 199.4 +87: Time: 0.046 0.023 199.6 87: (ns/day) (hour/ns) -87: Performance: 58.777 0.408 +87: Performance: 63.354 0.379 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317351,9 +317709,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317377,11 +317735,11 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.047 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 61.862 0.388 +87: Performance: 62.337 0.385 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317432,14 +317790,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 199.3 +87: Time: 0.048 0.024 199.6 87: (ns/day) (hour/ns) -87: Performance: 63.417 0.378 +87: Performance: 61.270 0.392 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (222 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (175 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -317451,6 +317809,9 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -317458,7 +317819,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -317467,8 +317827,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317490,9 +317848,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.038 0.019 199.4 +87: Time: 0.032 0.016 199.4 87: (ns/day) (hour/ns) -87: Performance: 78.035 0.308 +87: Performance: 92.538 0.259 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317508,19 +317866,19 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317542,14 +317900,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.042 0.021 199.6 +87: Time: 0.028 0.014 199.4 87: (ns/day) (hour/ns) -87: Performance: 70.123 0.342 +87: Performance: 103.233 0.232 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317562,9 +317920,11 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317575,8 +317935,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317594,18 +317952,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.052 0.026 199.6 +87: Time: 0.035 0.017 199.5 87: (ns/day) (hour/ns) -87: Performance: 56.454 0.425 +87: Performance: 84.042 0.286 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317631,9 +317989,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317655,9 +318013,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.078 0.039 199.7 +87: Time: 0.049 0.024 199.6 87: (ns/day) (hour/ns) -87: Performance: 37.798 0.635 +87: Performance: 60.168 0.399 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file @@ -317688,9 +318046,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317712,13 +318070,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.069 0.034 199.7 +87: Time: 0.047 0.023 199.6 87: (ns/day) (hour/ns) -87: Performance: 42.653 0.563 +87: Performance: 63.032 0.381 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317737,8 +318095,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317748,6 +318104,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317769,14 +318127,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.078 0.039 199.7 +87: Time: 0.047 0.024 199.5 87: (ns/day) (hour/ns) -87: Performance: 37.566 0.639 +87: Performance: 61.778 0.388 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (265 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (176 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -317806,11 +318164,11 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: There were 3 NOTEs -87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -317830,18 +318188,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 61%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.070 0.035 198.9 +87: Time: 0.030 0.015 198.1 87: (ns/day) (hour/ns) -87: Performance: 41.678 0.576 +87: Performance: 96.231 0.249 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317864,8 +318222,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317874,6 +318230,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -317894,23 +318252,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.041 0.021 198.8 +87: Time: 0.028 0.014 198.2 87: (ns/day) (hour/ns) -87: Performance: 70.416 0.341 +87: Performance: 104.039 0.231 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Last energy frame read 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317932,16 +318290,6 @@ 87: determining the Verlet buffer size 87: 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 4. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 4. -87: -87: -87: There were 4 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317951,6 +318299,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 4. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 4. +87: +87: +87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -317970,23 +318328,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.052 0.026 199.2 +87: Time: 0.035 0.017 198.7 87: (ns/day) (hour/ns) -87: Performance: 56.126 0.428 +87: Performance: 84.132 0.285 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318009,16 +318367,6 @@ 87: determining the Verlet buffer size 87: 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 4 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318028,6 +318376,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318047,22 +318405,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 4.7%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.9%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.095 0.048 199.5 +87: Time: 0.060 0.030 199.2 87: (ns/day) (hour/ns) -87: Performance: 30.865 0.778 +87: Performance: 48.704 0.493 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318079,6 +318437,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -318089,12 +318453,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). @@ -318123,19 +318481,20 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 8.1%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.4%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.095 0.048 199.5 +87: Time: 0.061 0.031 199.2 87: (ns/day) (hour/ns) -87: Performance: 30.873 0.777 +87: Performance: 47.740 0.503 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -318171,7 +318530,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). @@ -318182,6 +318540,7 @@ 87: 87: 87: There were 4 NOTEs +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318200,24 +318559,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 5.9%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.6%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.094 0.047 199.4 +87: Time: 0.059 0.029 199.1 87: (ns/day) (hour/ns) -87: Performance: 31.013 0.774 +87: Performance: 49.899 0.481 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (298 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (189 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318240,6 +318600,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -318249,17 +318615,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318279,18 +318639,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.085 0.043 199.5 +87: Time: 0.066 0.033 199.1 87: (ns/day) (hour/ns) -87: Performance: 34.533 0.695 +87: Performance: 44.367 0.541 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318319,10 +318679,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318331,6 +318687,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -318351,23 +318711,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.8%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.079 0.040 199.4 +87: Time: 0.026 0.013 197.7 87: (ns/day) (hour/ns) -87: Performance: 37.044 0.648 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Performance: 112.276 0.214 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318395,10 +318755,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318407,6 +318763,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -318427,9 +318787,9 @@ 87: 87: Dynamic load balancing report: 87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 3.8%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: Average load imbalance: 4.2%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: @@ -318437,14 +318797,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.075 0.037 199.3 +87: Time: 0.050 0.025 199.0 87: (ns/day) (hour/ns) -87: Performance: 39.283 0.611 +87: Performance: 59.038 0.407 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318473,10 +318833,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318485,6 +318841,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -318505,8 +318865,8 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: @@ -318514,9 +318874,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.096 0.048 199.5 +87: Time: 0.056 0.028 199.2 87: (ns/day) (hour/ns) -87: Performance: 30.614 0.784 +87: Performance: 51.957 0.462 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file @@ -318550,10 +318910,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318563,6 +318919,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318581,20 +318941,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 7.8%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.2%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.095 0.048 199.5 +87: Time: 0.060 0.030 198.9 87: (ns/day) (hour/ns) -87: Performance: 30.909 0.776 +87: Performance: 48.885 0.491 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file @@ -318628,10 +318987,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318641,6 +318996,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318660,23 +319019,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 0.5%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.095 0.048 199.4 +87: Time: 0.059 0.030 198.8 87: (ns/day) (hour/ns) -87: Performance: 30.734 0.781 +87: Performance: 49.756 0.482 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (335 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (208 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318693,24 +319052,24 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318730,18 +319089,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 0.3%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.093 0.047 199.6 +87: Time: 0.040 0.020 198.1 87: (ns/day) (hour/ns) -87: Performance: 31.491 0.762 +87: Performance: 73.364 0.327 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318793,25 +319152,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 4.5%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.5%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.076 0.038 199.4 +87: Time: 0.039 0.019 198.5 87: (ns/day) (hour/ns) -87: Performance: 38.456 0.624 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 75.410 0.318 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318833,8 +319191,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318844,6 +319200,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318863,23 +319221,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.075 0.038 199.4 +87: Time: 0.047 0.024 198.6 87: (ns/day) (hour/ns) -87: Performance: 39.141 0.613 +87: Performance: 62.169 0.386 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318902,8 +319260,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318912,6 +319268,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -318931,22 +319289,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 4.3%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.095 0.048 199.5 +87: Time: 0.057 0.029 199.0 87: (ns/day) (hour/ns) -87: Performance: 30.784 0.780 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 50.962 0.471 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318979,9 +319338,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -319001,18 +319360,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.094 0.047 199.5 +87: Time: 0.146 0.073 199.7 87: (ns/day) (hour/ns) -87: Performance: 31.144 0.771 +87: Performance: 20.109 1.194 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file @@ -319040,8 +319399,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319051,6 +319408,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -319070,23 +319429,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. +87: Average load imbalance: 2.6%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: 87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.094 0.047 199.5 +87: Time: 0.059 0.030 199.0 87: (ns/day) (hour/ns) -87: Performance: 31.268 0.768 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 49.421 0.486 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (340 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (252 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -319105,8 +319464,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319115,6 +319472,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -319134,9 +319493,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.096 0.048 199.4 +87: Time: 0.039 0.020 198.7 87: (ns/day) (hour/ns) -87: Performance: 30.449 0.788 +87: Performance: 73.950 0.325 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319183,14 +319542,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.048 0.024 199.0 +87: Time: 0.030 0.015 198.5 87: (ns/day) (hour/ns) -87: Performance: 60.759 0.395 +87: Performance: 96.365 0.249 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319215,8 +319574,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -319226,6 +319583,8 @@ 87: 87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319244,14 +319603,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.039 0.019 198.7 +87: Time: 0.034 0.017 198.8 87: (ns/day) (hour/ns) -87: Performance: 75.628 0.317 +87: Performance: 85.758 0.280 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319269,6 +319628,14 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -319279,14 +319646,6 @@ 87: 87: There were 3 NOTEs 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -319306,9 +319665,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.082 0.041 199.2 +87: Time: 0.060 0.030 199.2 87: (ns/day) (hour/ns) -87: Performance: 35.487 0.676 +87: Performance: 48.970 0.490 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file @@ -319368,9 +319727,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.018 198.5 +87: Time: 0.061 0.031 199.2 87: (ns/day) (hour/ns) -87: Performance: 82.576 0.291 +87: Performance: 47.807 0.502 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file @@ -319391,6 +319750,14 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -319403,14 +319770,6 @@ 87: 87: There were 3 NOTEs 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -319430,14 +319789,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.107 0.054 199.2 +87: Time: 0.054 0.027 198.9 87: (ns/day) (hour/ns) -87: Performance: 27.326 0.878 +87: Performance: 54.044 0.444 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (316 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (199 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319462,6 +319821,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319471,10 +319834,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319493,9 +319852,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.086 0.043 199.4 +87: Time: 0.042 0.021 198.6 87: (ns/day) (hour/ns) -87: Performance: 33.984 0.706 +87: Performance: 69.007 0.348 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319515,9 +319874,13 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319528,10 +319891,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319550,14 +319909,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.081 0.041 199.4 +87: Time: 0.041 0.021 198.7 87: (ns/day) (hour/ns) -87: Performance: 36.254 0.662 +87: Performance: 70.893 0.339 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319578,9 +319937,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -319611,14 +319970,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.078 0.039 199.4 +87: Time: 0.047 0.024 198.9 87: (ns/day) (hour/ns) -87: Performance: 37.452 0.641 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 62.156 0.386 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319642,10 +320001,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319655,6 +320010,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319673,12 +320032,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.104 0.052 199.5 +87: Time: 0.059 0.029 199.1 87: (ns/day) (hour/ns) -87: Performance: 28.087 0.854 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 49.827 0.482 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319704,10 +320063,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319716,6 +320071,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -319735,9 +320094,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.093 0.047 199.4 +87: Time: 0.061 0.031 199.1 87: (ns/day) (hour/ns) -87: Performance: 31.447 0.763 +87: Performance: 47.946 0.501 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file @@ -319774,10 +320133,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -319797,14 +320156,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.096 0.048 199.5 +87: Time: 0.058 0.029 199.1 87: (ns/day) (hour/ns) -87: Performance: 30.479 0.787 +87: Performance: 50.388 0.476 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (368 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (208 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -319831,9 +320190,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319852,9 +320211,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.101 0.051 199.5 +87: Time: 0.042 0.021 198.7 87: (ns/day) (hour/ns) -87: Performance: 29.059 0.826 +87: Performance: 70.298 0.341 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319870,19 +320229,19 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319901,14 +320260,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.069 0.035 199.3 +87: Time: 0.041 0.021 198.7 87: (ns/day) (hour/ns) -87: Performance: 42.404 0.566 +87: Performance: 70.746 0.339 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319925,8 +320284,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319936,6 +320293,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319954,14 +320313,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.079 0.040 199.3 +87: Time: 0.046 0.023 198.9 87: (ns/day) (hour/ns) -87: Performance: 37.157 0.646 +87: Performance: 63.305 0.379 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319979,8 +320338,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319989,6 +320346,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -320008,13 +320367,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.098 0.049 199.1 +87: Time: 0.059 0.030 199.2 87: (ns/day) (hour/ns) -87: Performance: 29.804 0.805 +87: Performance: 49.586 0.484 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320041,9 +320400,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320062,13 +320421,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.095 0.047 199.2 +87: Time: 0.060 0.030 199.2 87: (ns/day) (hour/ns) -87: Performance: 30.959 0.775 +87: Performance: 49.037 0.489 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320085,9 +320444,11 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: +87: There were 2 NOTEs 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -320096,8 +320457,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320116,14 +320475,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.095 0.048 199.0 +87: Time: 0.059 0.030 199.0 87: (ns/day) (hour/ns) -87: Performance: 30.888 0.777 +87: Performance: 49.502 0.485 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (357 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (211 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -320150,9 +320509,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320171,9 +320530,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.098 0.049 199.3 +87: Time: 0.041 0.020 198.6 87: (ns/day) (hour/ns) -87: Performance: 29.792 0.806 +87: Performance: 72.001 0.333 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320199,9 +320558,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320220,14 +320579,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.083 0.042 198.4 +87: Time: 0.041 0.021 198.8 87: (ns/day) (hour/ns) -87: Performance: 35.222 0.681 +87: Performance: 71.604 0.335 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320244,6 +320603,14 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320254,14 +320621,6 @@ 87: 87: There were 3 NOTEs 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -320281,14 +320640,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.068 0.034 199.0 +87: Time: 0.049 0.024 198.8 87: (ns/day) (hour/ns) -87: Performance: 42.727 0.562 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Performance: 60.088 0.399 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320306,16 +320665,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320325,6 +320674,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320343,13 +320702,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.102 0.051 199.0 +87: Time: 0.060 0.030 199.1 87: (ns/day) (hour/ns) -87: Performance: 28.667 0.837 +87: Performance: 49.045 0.489 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320405,13 +320764,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.126 0.063 199.6 +87: Time: 0.061 0.030 199.0 87: (ns/day) (hour/ns) -87: Performance: 23.280 1.031 +87: Performance: 48.166 0.498 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320467,14 +320826,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.084 0.042 199.4 +87: Time: 0.058 0.029 198.9 87: (ns/day) (hour/ns) -87: Performance: 34.968 0.686 +87: Performance: 50.621 0.474 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (358 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (207 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -320503,8 +320862,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 4 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320514,6 +320871,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320532,9 +320891,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.081 0.041 199.4 +87: Time: 0.042 0.021 198.5 87: (ns/day) (hour/ns) -87: Performance: 36.099 0.665 +87: Performance: 69.292 0.346 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320562,8 +320921,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 4 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320573,6 +320930,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320591,14 +320950,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.076 0.038 199.4 +87: Time: 0.039 0.020 198.1 87: (ns/day) (hour/ns) -87: Performance: 38.312 0.626 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Performance: 74.135 0.324 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320625,16 +320984,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 5 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320644,6 +320993,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320662,14 +321021,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.071 0.035 199.3 +87: Time: 0.047 0.024 198.8 87: (ns/day) (hour/ns) -87: Performance: 41.520 0.578 +87: Performance: 62.359 0.385 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320699,14 +321058,14 @@ 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). -87: require a global communication frequency of 2. +87: Other settings require a global communication frequency of 2. 87: Note that this will require additional global communication steps, 87: which will reduce performance when using multiple ranks. 87: Consider setting nstcomm to a multiple of 2. 87: 87: 87: There were 5 NOTEs -87: Other settings +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320734,9 +321093,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.087 0.044 199.4 +87: Time: 0.058 0.029 199.0 87: (ns/day) (hour/ns) -87: Performance: 33.627 0.714 +87: Performance: 50.032 0.480 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file @@ -320769,16 +321128,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 5 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320788,6 +321137,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320806,13 +321165,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.087 0.044 199.1 +87: Time: 0.057 0.029 199.0 87: (ns/day) (hour/ns) -87: Performance: 33.560 0.715 +87: Performance: 50.984 0.471 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320849,7 +321208,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). @@ -320860,6 +321218,7 @@ 87: 87: 87: There were 5 NOTEs +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320878,14 +321237,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.082 0.041 199.3 +87: Time: 0.059 0.030 198.8 87: (ns/day) (hour/ns) -87: Performance: 35.870 0.669 +87: Performance: 49.163 0.488 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (321 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (207 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -320912,9 +321271,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320933,9 +321292,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.037 0.019 198.5 +87: Time: 0.042 0.021 197.8 87: (ns/day) (hour/ns) -87: Performance: 78.769 0.305 +87: Performance: 69.423 0.346 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320951,6 +321310,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320961,7 +321321,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -320982,14 +321341,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.044 0.022 199.0 +87: Time: 0.036 0.018 198.6 87: (ns/day) (hour/ns) -87: Performance: 66.774 0.359 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Performance: 80.639 0.298 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321006,8 +321365,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -321017,6 +321374,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -321035,14 +321394,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.081 0.041 199.2 +87: Time: 0.048 0.024 198.9 87: (ns/day) (hour/ns) -87: Performance: 35.934 0.668 +87: Performance: 61.314 0.391 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321060,8 +321419,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -321071,6 +321428,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -321089,13 +321448,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 198.3 +87: Time: 0.058 0.029 199.1 87: (ns/day) (hour/ns) -87: Performance: 63.620 0.377 +87: Performance: 50.442 0.476 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321112,11 +321471,11 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: @@ -321143,13 +321502,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.063 0.032 198.8 +87: Time: 0.059 0.030 199.2 87: (ns/day) (hour/ns) -87: Performance: 46.046 0.521 +87: Performance: 49.515 0.485 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321168,8 +321527,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -321179,6 +321536,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -321197,20 +321556,20 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.065 0.033 199.0 +87: Time: 0.059 0.030 199.2 87: (ns/day) (hour/ns) -87: Performance: 44.813 0.536 +87: Performance: 49.728 0.483 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (231 ms) -87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (7929 ms total) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (212 ms) +87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4646 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 25 tests from 1 test suite ran. (7958 ms total) +87: [==========] 25 tests from 1 test suite ran. (4677 ms total) 87: [ PASSED ] 25 tests. -87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 8.24 sec +87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 4.92 sec test 88 Start 88: MdrunCoordinationConstraintsTests1Rank @@ -321246,8 +321605,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321256,6 +321613,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -321277,9 +321636,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.015 0.015 99.6 +88: Time: 0.017 0.017 99.8 88: (ns/day) (hour/ns) -88: Performance: 95.015 0.253 +88: Performance: 84.791 0.283 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321336,9 +321695,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.6 +88: Time: 0.010 0.010 99.7 88: (ns/day) (hour/ns) -88: Performance: 140.284 0.171 +88: Performance: 149.019 0.161 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321366,16 +321725,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321391,6 +321740,16 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321405,9 +321764,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.012 99.4 +88: Time: 0.012 0.013 99.7 88: (ns/day) (hour/ns) -88: Performance: 127.417 0.188 +88: Performance: 117.425 0.204 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321436,16 +321795,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321461,6 +321810,16 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321475,9 +321834,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.8 +88: Time: 0.015 0.015 99.8 88: (ns/day) (hour/ns) -88: Performance: 101.652 0.236 +88: Performance: 94.892 0.253 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321545,9 +321904,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.020 0.020 99.8 +88: Time: 0.014 0.014 99.8 88: (ns/day) (hour/ns) -88: Performance: 74.684 0.321 +88: Performance: 102.375 0.234 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321615,12 +321974,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.015 0.016 99.7 +88: Time: 0.015 0.015 99.7 88: (ns/day) (hour/ns) -88: Performance: 94.675 0.253 +88: Performance: 98.976 0.242 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (980 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1103 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -321647,6 +322006,8 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321655,8 +322016,6 @@ 88: 88: There were 4 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -321678,9 +322037,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.7 +88: Time: 0.015 0.015 99.8 88: (ns/day) (hour/ns) -88: Performance: 107.888 0.222 +88: Performance: 98.344 0.244 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321737,9 +322096,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.336 0.336 100.0 +88: Time: 0.011 0.011 99.7 88: (ns/day) (hour/ns) -88: Performance: 4.373 5.488 +88: Performance: 130.124 0.184 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321767,14 +322126,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321784,6 +322135,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321798,9 +322157,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.332 1.332 100.0 +88: Time: 0.010 0.010 99.7 88: (ns/day) (hour/ns) -88: Performance: 1.103 21.767 +88: Performance: 142.215 0.169 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321837,8 +322196,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321846,6 +322203,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321860,9 +322219,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.024 0.024 99.7 +88: Time: 0.015 0.015 99.7 88: (ns/day) (hour/ns) -88: Performance: 61.349 0.391 +88: Performance: 98.183 0.244 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -321891,14 +322250,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321907,6 +322258,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -321922,9 +322281,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.5 +88: Time: 0.015 0.015 99.7 88: (ns/day) (hour/ns) -88: Performance: 109.531 0.219 +88: Performance: 99.467 0.241 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -321955,14 +322314,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321970,6 +322321,14 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321984,12 +322343,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.7 +88: Time: 0.015 0.015 99.7 88: (ns/day) (hour/ns) -88: Performance: 115.599 0.208 +88: Performance: 96.949 0.248 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3474 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1095 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -322024,6 +322383,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322031,8 +322392,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322047,9 +322406,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.019 0.019 99.8 +88: Time: 0.014 0.014 99.7 88: (ns/day) (hour/ns) -88: Performance: 76.513 0.314 +88: Performance: 104.892 0.229 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322106,9 +322465,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.8 +88: Time: 0.011 0.011 99.6 88: (ns/day) (hour/ns) -88: Performance: 104.777 0.229 +88: Performance: 130.671 0.184 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322136,14 +322495,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322153,6 +322504,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322167,9 +322526,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.038 0.038 99.9 +88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 38.247 0.628 +88: Performance: 152.895 0.157 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322229,9 +322588,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.037 0.037 99.8 +88: Time: 0.014 0.014 99.7 88: (ns/day) (hour/ns) -88: Performance: 39.457 0.608 +88: Performance: 102.826 0.233 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322268,8 +322627,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322277,6 +322634,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322291,9 +322650,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.081 0.081 99.9 +88: Time: 0.014 0.014 99.7 88: (ns/day) (hour/ns) -88: Performance: 18.053 1.329 +88: Performance: 105.473 0.228 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322353,12 +322712,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.021 0.021 99.8 +88: Time: 0.016 0.016 99.7 88: (ns/day) (hour/ns) -88: Performance: 68.542 0.350 +88: Performance: 90.203 0.266 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1085 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1073 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -322412,9 +322771,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.018 99.8 +88: Time: 0.015 0.015 99.7 88: (ns/day) (hour/ns) -88: Performance: 83.814 0.286 +88: Performance: 96.886 0.248 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322437,12 +322796,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322451,6 +322804,12 @@ 88: 88: There were 3 NOTEs 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -322467,9 +322826,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.8 +88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 112.358 0.214 +88: Performance: 148.947 0.161 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322500,6 +322859,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322515,8 +322876,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322532,9 +322891,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.4 +88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 153.669 0.156 +88: Performance: 148.634 0.161 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322598,9 +322957,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.5 +88: Time: 0.015 0.015 99.7 88: (ns/day) (hour/ns) -88: Performance: 117.884 0.204 +88: Performance: 96.449 0.249 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322632,6 +322991,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322647,8 +323008,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322664,9 +323023,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.7 +88: Time: 0.014 0.014 99.7 88: (ns/day) (hour/ns) -88: Performance: 118.642 0.202 +88: Performance: 106.694 0.225 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322730,12 +323089,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.7 +88: Time: 0.016 0.016 99.7 88: (ns/day) (hour/ns) -88: Performance: 120.348 0.199 +88: Performance: 94.404 0.254 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (970 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1082 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -322759,14 +323118,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322774,6 +323125,14 @@ 88: 88: 88: There were 3 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322789,9 +323148,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.017 99.8 +88: Time: 0.015 0.015 99.7 88: (ns/day) (hour/ns) -88: Performance: 85.405 0.281 +88: Performance: 99.751 0.241 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322816,6 +323175,11 @@ 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -322824,11 +323188,6 @@ 88: 88: 88: There were 3 NOTEs -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322844,9 +323203,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.5 +88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 128.413 0.187 +88: Performance: 142.577 0.168 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322869,6 +323228,8 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322877,8 +323238,6 @@ 88: 88: There were 3 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322903,7 +323262,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 149.773 0.160 +88: Performance: 144.625 0.166 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322927,14 +323286,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322944,6 +323295,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322959,9 +323318,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.021 0.021 99.8 +88: Time: 0.014 0.014 99.7 88: (ns/day) (hour/ns) -88: Performance: 70.838 0.339 +88: Performance: 105.741 0.227 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -323017,9 +323376,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.017 99.8 +88: Time: 0.014 0.014 99.7 88: (ns/day) (hour/ns) -88: Performance: 85.569 0.280 +88: Performance: 102.329 0.235 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -323051,8 +323410,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323060,6 +323417,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323075,12 +323434,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.016 0.016 99.5 +88: Time: 0.014 0.014 99.7 88: (ns/day) (hour/ns) -88: Performance: 89.616 0.268 +88: Performance: 101.997 0.235 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (924 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1075 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -323110,6 +323469,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323117,8 +323478,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323134,9 +323493,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.7 +88: Time: 0.015 0.015 99.7 88: (ns/day) (hour/ns) -88: Performance: 111.044 0.216 +88: Performance: 96.859 0.248 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323157,6 +323516,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323166,14 +323533,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323189,9 +323548,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.6 +88: Time: 0.011 0.011 99.7 88: (ns/day) (hour/ns) -88: Performance: 148.294 0.162 +88: Performance: 132.992 0.180 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323246,9 +323605,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.6 +88: Time: 0.010 0.010 99.7 88: (ns/day) (hour/ns) -88: Performance: 152.365 0.158 +88: Performance: 151.299 0.159 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323272,14 +323631,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323288,6 +323639,14 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323304,9 +323663,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.8 +88: Time: 0.015 0.015 99.8 88: (ns/day) (hour/ns) -88: Performance: 80.135 0.299 +88: Performance: 99.133 0.242 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323338,6 +323697,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323345,8 +323706,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323362,9 +323721,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.015 0.015 99.7 +88: Time: 0.014 0.014 99.8 88: (ns/day) (hour/ns) -88: Performance: 96.431 0.249 +88: Performance: 105.868 0.227 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323396,7 +323755,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -323405,6 +323763,7 @@ 88: 88: 88: There were 3 NOTEs +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323420,12 +323779,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.016 0.016 99.8 +88: Time: 0.018 0.018 99.8 88: (ns/day) (hour/ns) -88: Performance: 91.029 0.264 +88: Performance: 82.380 0.291 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1027 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1077 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -323455,8 +323814,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323464,6 +323821,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323479,9 +323838,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.017 99.8 +88: Time: 0.016 0.016 99.8 88: (ns/day) (hour/ns) -88: Performance: 87.625 0.274 +88: Performance: 94.505 0.254 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323504,12 +323863,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323518,6 +323871,12 @@ 88: 88: This run will generate roughly 0 Mb of data 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323534,9 +323893,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.8 +88: Time: 0.010 0.010 99.7 88: (ns/day) (hour/ns) -88: Performance: 113.086 0.212 +88: Performance: 145.242 0.165 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323567,8 +323926,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323584,6 +323941,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323599,9 +323958,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.8 +88: Time: 0.009 0.009 99.7 88: (ns/day) (hour/ns) -88: Performance: 107.393 0.223 +88: Performance: 155.183 0.155 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323627,6 +323986,14 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323642,14 +324009,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323665,9 +324024,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.8 +88: Time: 0.013 0.013 99.8 88: (ns/day) (hour/ns) -88: Performance: 80.438 0.298 +88: Performance: 109.320 0.220 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323699,14 +324058,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -323731,9 +324090,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.046 0.046 99.9 +88: Time: 0.014 0.014 99.7 88: (ns/day) (hour/ns) -88: Performance: 31.781 0.755 +88: Performance: 104.429 0.230 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323797,12 +324156,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.8 +88: Time: 0.014 0.014 99.8 88: (ns/day) (hour/ns) -88: Performance: 81.212 0.296 +88: Performance: 108.457 0.221 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (914 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1069 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -323832,8 +324191,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323841,6 +324198,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323856,9 +324215,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.022 0.022 99.9 +88: Time: 0.014 0.014 99.8 88: (ns/day) (hour/ns) -88: Performance: 67.188 0.357 +88: Performance: 104.080 0.231 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323887,8 +324246,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323896,6 +324253,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323911,9 +324270,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.8 +88: Time: 0.010 0.010 99.7 88: (ns/day) (hour/ns) -88: Performance: 112.563 0.213 +88: Performance: 148.437 0.162 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323968,9 +324327,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.048 0.048 99.9 +88: Time: 0.010 0.010 99.7 88: (ns/day) (hour/ns) -88: Performance: 30.750 0.780 +88: Performance: 140.441 0.171 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324026,9 +324385,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.017 99.7 +88: Time: 0.018 0.018 99.8 88: (ns/day) (hour/ns) -88: Performance: 88.569 0.271 +88: Performance: 80.248 0.299 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -324060,8 +324419,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324069,6 +324426,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324084,9 +324443,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.8 +88: Time: 0.014 0.014 99.7 88: (ns/day) (hour/ns) -88: Performance: 82.438 0.291 +88: Performance: 105.687 0.227 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -324118,15 +324477,15 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: +88: 88: There were 3 NOTEs +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324142,12 +324501,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.017 99.8 +88: Time: 0.014 0.014 99.8 88: (ns/day) (hour/ns) -88: Performance: 84.925 0.283 +88: Performance: 108.442 0.221 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (943 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1056 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -324171,14 +324530,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324186,6 +324537,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324201,9 +324560,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.015 0.015 99.8 +88: Time: 0.016 0.016 99.8 88: (ns/day) (hour/ns) -88: Performance: 97.236 0.247 +88: Performance: 89.276 0.269 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324226,6 +324585,12 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324234,12 +324599,6 @@ 88: 88: There were 3 NOTEs 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -324258,7 +324617,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.011 0.011 99.7 88: (ns/day) (hour/ns) -88: Performance: 138.740 0.173 +88: Performance: 135.502 0.177 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324289,8 +324648,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324298,6 +324655,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324313,9 +324672,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.7 +88: Time: 0.009 0.009 99.7 88: (ns/day) (hour/ns) -88: Performance: 141.721 0.169 +88: Performance: 158.069 0.152 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324371,9 +324730,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.7 +88: Time: 0.012 0.012 99.8 88: (ns/day) (hour/ns) -88: Performance: 110.367 0.217 +88: Performance: 119.006 0.202 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324429,9 +324788,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.016 0.016 99.8 +88: Time: 0.012 0.012 99.7 88: (ns/day) (hour/ns) -88: Performance: 93.539 0.257 +88: Performance: 119.101 0.202 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324455,8 +324814,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324465,6 +324822,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324487,12 +324846,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.019 0.019 99.8 +88: Time: 0.015 0.015 99.8 88: (ns/day) (hour/ns) -88: Performance: 77.129 0.311 +88: Performance: 98.617 0.243 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (872 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1048 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -324550,9 +324909,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.022 0.022 99.9 +88: Time: 0.017 0.017 99.8 88: (ns/day) (hour/ns) -88: Performance: 66.419 0.361 +88: Performance: 88.583 0.271 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324578,12 +324937,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324592,6 +324945,12 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data @@ -324609,9 +324968,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.8 +88: Time: 0.013 0.013 99.7 88: (ns/day) (hour/ns) -88: Performance: 115.309 0.208 +88: Performance: 109.244 0.220 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324678,9 +325037,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.8 +88: Time: 0.014 0.014 99.8 88: (ns/day) (hour/ns) -88: Performance: 119.426 0.201 +88: Performance: 107.483 0.223 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324748,9 +325107,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.029 0.029 99.9 +88: Time: 0.017 0.017 99.8 88: (ns/day) (hour/ns) -88: Performance: 51.147 0.469 +88: Performance: 84.548 0.284 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324781,13 +325140,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. 88: Note that this will require additional global communication steps, @@ -324796,14 +325163,6 @@ 88: 88: 88: There were 5 NOTEs -88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324818,9 +325177,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.110 0.110 100.0 +88: Time: 0.017 0.017 99.8 88: (ns/day) (hour/ns) -88: Performance: 13.301 1.804 +88: Performance: 88.432 0.271 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324849,16 +325208,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324874,6 +325223,16 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324888,12 +325247,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.9 +88: Time: 0.017 0.017 99.8 88: (ns/day) (hour/ns) -88: Performance: 80.542 0.298 +88: Performance: 84.140 0.285 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (986 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1062 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -324951,9 +325310,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.9 +88: Time: 0.024 0.024 99.9 88: (ns/day) (hour/ns) -88: Performance: 83.616 0.287 +88: Performance: 60.591 0.396 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324979,14 +325338,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -324995,6 +325346,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -325010,9 +325369,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.9 +88: Time: 0.018 0.018 99.8 88: (ns/day) (hour/ns) -88: Performance: 107.367 0.224 +88: Performance: 83.030 0.289 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325042,14 +325401,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325057,6 +325408,14 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -325071,9 +325430,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.015 0.015 99.6 +88: Time: 0.018 0.018 99.8 88: (ns/day) (hour/ns) -88: Performance: 98.238 0.244 +88: Performance: 82.264 0.292 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325102,14 +325461,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -325118,6 +325469,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -325133,9 +325492,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.021 0.021 99.7 +88: Time: 0.020 0.020 99.8 88: (ns/day) (hour/ns) -88: Performance: 70.092 0.342 +88: Performance: 72.119 0.333 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -325172,8 +325531,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325181,6 +325538,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -325195,9 +325554,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.9 +88: Time: 0.016 0.016 99.8 88: (ns/day) (hour/ns) -88: Performance: 80.164 0.299 +88: Performance: 89.686 0.268 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -325226,6 +325585,8 @@ 88: determining the Verlet buffer size 88: 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325234,8 +325595,6 @@ 88: 88: There were 4 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325257,12 +325616,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.020 0.020 99.9 +88: Time: 0.017 0.017 99.8 88: (ns/day) (hour/ns) -88: Performance: 74.784 0.321 +88: Performance: 84.256 0.285 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (950 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1089 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -325316,9 +325675,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.021 0.022 99.6 +88: Time: 0.019 0.019 99.8 88: (ns/day) (hour/ns) -88: Performance: 68.246 0.352 +88: Performance: 77.316 0.310 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325347,8 +325706,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325356,6 +325713,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325371,9 +325730,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.017 99.8 +88: Time: 0.013 0.013 99.7 88: (ns/day) (hour/ns) -88: Performance: 88.170 0.272 +88: Performance: 110.146 0.218 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325404,8 +325763,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325421,6 +325778,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325436,9 +325795,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.5 +88: Time: 0.013 0.013 99.8 88: (ns/day) (hour/ns) -88: Performance: 102.178 0.235 +88: Performance: 115.458 0.208 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325470,8 +325829,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325487,6 +325844,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325502,9 +325861,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.021 0.021 99.8 +88: Time: 0.017 0.017 99.8 88: (ns/day) (hour/ns) -88: Performance: 68.969 0.348 +88: Performance: 87.087 0.276 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325570,7 +325929,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.018 0.018 99.8 88: (ns/day) (hour/ns) -88: Performance: 82.825 0.290 +88: Performance: 81.878 0.293 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325602,6 +325961,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325617,8 +325978,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325634,12 +325993,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.024 0.024 99.8 +88: Time: 0.018 0.018 99.8 88: (ns/day) (hour/ns) -88: Performance: 61.345 0.391 +88: Performance: 80.600 0.298 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1058 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1048 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -325693,9 +326052,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.7 +88: Time: 0.022 0.022 99.8 88: (ns/day) (hour/ns) -88: Performance: 79.775 0.301 +88: Performance: 65.581 0.366 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325716,14 +326075,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325732,6 +326083,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -325750,7 +326109,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.013 0.013 99.7 88: (ns/day) (hour/ns) -88: Performance: 112.090 0.214 +88: Performance: 109.070 0.220 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325781,8 +326140,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325790,6 +326147,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325805,9 +326164,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.8 +88: Time: 0.017 0.017 99.7 88: (ns/day) (hour/ns) -88: Performance: 111.016 0.216 +88: Performance: 87.177 0.275 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325839,6 +326198,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325846,8 +326207,6 @@ 88: 88: 88: There were 3 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325863,9 +326222,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.021 0.021 99.9 +88: Time: 0.016 0.016 99.7 88: (ns/day) (hour/ns) -88: Performance: 69.721 0.344 +88: Performance: 89.043 0.270 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -325889,14 +326248,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325906,6 +326257,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325921,9 +326280,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.019 0.019 99.9 +88: Time: 0.019 0.019 99.7 88: (ns/day) (hour/ns) -88: Performance: 76.790 0.313 +88: Performance: 76.021 0.316 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -325947,14 +326306,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325964,6 +326315,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325979,18 +326338,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.834 0.834 100.0 +88: Time: 0.017 0.017 99.8 88: (ns/day) (hour/ns) -88: Performance: 1.762 13.622 +88: Performance: 84.254 0.285 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1876 ms) -88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (16066 ms total) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1078 ms) +88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (13961 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 13 tests from 1 test suite ran. (16082 ms total) +88: [==========] 13 tests from 1 test suite ran. (13984 ms total) 88: [ PASSED ] 13 tests. -88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 16.36 sec +88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 14.23 sec test 89 Start 89: MdrunCoordinationConstraintsTests2Ranks @@ -326011,8 +326370,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: -89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 +89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -326062,18 +326421,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. +89: Average load imbalance: 1.5%. 89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.984 0.492 200.0 +89: Time: 0.031 0.015 199.5 89: (ns/day) (hour/ns) -89: Performance: 2.984 8.042 +89: Performance: 95.033 0.253 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326101,14 +326460,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -326116,6 +326467,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326135,23 +326494,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.3%. -89: The balanceable part of the MD step is 45%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.0%. +89: Average load imbalance: 2.9%. +89: The balanceable part of the MD step is 43%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.3%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.738 0.369 200.0 +89: Time: 0.018 0.009 199.1 89: (ns/day) (hour/ns) -89: Performance: 3.982 6.028 +89: Performance: 159.300 0.151 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326220,23 +326579,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 35%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 2.4%. +89: The balanceable part of the MD step is 34%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.792 0.396 200.0 +89: Time: 0.020 0.010 199.1 89: (ns/day) (hour/ns) -89: Performance: 3.708 6.472 +89: Performance: 143.806 0.167 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326262,6 +326621,14 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326270,7 +326637,7 @@ 89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). -89: s require a global communication frequency of 100. +89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, 89: which will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. @@ -326278,14 +326645,6 @@ 89: 89: There were 5 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: Other setting -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -326306,22 +326665,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 35%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 3.4%. +89: The balanceable part of the MD step is 29%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.0%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 1.237 0.618 200.0 +89: Time: 0.032 0.016 199.5 89: (ns/day) (hour/ns) -89: Performance: 2.375 10.104 +89: Performance: 90.761 0.264 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326350,11 +326709,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -326371,6 +326725,11 @@ 89: 89: 89: There were 5 NOTEs +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -326391,19 +326750,19 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 6.6%. -89: The balanceable part of the MD step is 34%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.3%. +89: DLB was off during the run due to low measured imbalance. +89: Average load imbalance: 3.7%. +89: The balanceable part of the MD step is 33%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.2%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 1.828 0.914 200.0 +89: Time: 0.027 0.014 199.2 89: (ns/day) (hour/ns) -89: Performance: 1.607 14.938 +89: Performance: 107.485 0.223 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -326436,14 +326795,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326459,6 +326810,14 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326478,23 +326837,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.8%. -89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.0%. +89: Average load imbalance: 3.8%. +89: The balanceable part of the MD step is 32%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.2%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 1.084 0.542 200.0 +89: Time: 0.031 0.015 199.5 89: (ns/day) (hour/ns) -89: Performance: 2.711 8.854 +89: Performance: 95.582 0.251 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (4797 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1041 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -326523,6 +326882,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326531,12 +326896,6 @@ 89: 89: There were 4 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -326557,18 +326916,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.6%. -89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 2.5%. +89: The balanceable part of the MD step is 47%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.2%. 89: 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.060 0.030 199.4 +89: Time: 0.029 0.015 199.5 89: (ns/day) (hour/ns) -89: Performance: 49.065 0.489 +89: Performance: 99.869 0.240 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326602,6 +326961,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326609,8 +326970,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326630,23 +326989,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 47%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 2.6%. +89: The balanceable part of the MD step is 44%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: -89: NOTE: 48 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 198.6 +89: Time: 0.025 0.012 199.3 89: (ns/day) (hour/ns) -89: Performance: 122.169 0.196 +89: Performance: 118.122 0.203 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326673,12 +327032,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326687,6 +327040,12 @@ 89: 89: There were 4 NOTEs 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -326707,23 +327066,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.7%. -89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 2.8%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.230 0.115 199.8 +89: Time: 0.019 0.009 199.2 89: (ns/day) (hour/ns) -89: Performance: 12.755 1.882 +89: Performance: 156.517 0.153 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326757,6 +327116,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326764,8 +327125,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326785,8 +327144,8 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 36%, load imbalance is computed from this. +89: Average load imbalance: 1.1%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: @@ -326794,9 +327153,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.041 0.020 199.5 +89: Time: 0.036 0.018 199.5 89: (ns/day) (hour/ns) -89: Performance: 71.984 0.333 +89: Performance: 81.624 0.294 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -326863,22 +327222,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.3%. -89: The balanceable part of the MD step is 40%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.9%. +89: Average load imbalance: 1.8%. +89: The balanceable part of the MD step is 36%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.045 0.023 199.3 +89: Time: 0.029 0.015 199.5 89: (ns/day) (hour/ns) -89: Performance: 64.404 0.373 +89: Performance: 99.985 0.240 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326941,23 +327300,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.1%. -89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 4.2%. +89: The balanceable part of the MD step is 37%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.5%. 89: 89: 89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.061 0.030 199.7 +89: Time: 0.028 0.014 199.4 89: (ns/day) (hour/ns) -89: Performance: 48.365 0.496 +89: Performance: 103.784 0.231 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1057 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1033 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -326992,8 +327351,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327001,6 +327358,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -327020,18 +327379,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.0%. -89: The balanceable part of the MD step is 51%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.0%. +89: Average load imbalance: 1.6%. +89: The balanceable part of the MD step is 47%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.147 0.073 199.8 +89: Time: 0.029 0.015 199.5 89: (ns/day) (hour/ns) -89: Performance: 20.030 1.198 +89: Performance: 100.261 0.239 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327093,23 +327452,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 3.1%. -89: The balanceable part of the MD step is 47%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.5%. +89: Average load imbalance: 1.7%. +89: The balanceable part of the MD step is 42%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.067 0.033 199.6 +89: Time: 0.018 0.009 199.1 89: (ns/day) (hour/ns) -89: Performance: 43.862 0.547 +89: Performance: 158.364 0.152 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327169,24 +327528,24 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 8.3%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 3.5%. +89: DLB was off during the run due to low measured imbalance. +89: Average load imbalance: 1.8%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: -89: NOTE: 49 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.100 0.050 199.6 +89: Time: 0.018 0.009 199.2 89: (ns/day) (hour/ns) -89: Performance: 29.225 0.821 +89: Performance: 161.640 0.148 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327214,14 +327573,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327229,6 +327580,14 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -327248,8 +327607,8 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.7%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. +89: Average load imbalance: 2.1%. +89: The balanceable part of the MD step is 35%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: @@ -327257,13 +327616,13 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.071 0.035 199.4 +89: Time: 0.027 0.014 199.4 89: (ns/day) (hour/ns) -89: Performance: 41.468 0.579 +89: Performance: 107.875 0.222 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327326,21 +327685,21 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.9%. -89: The balanceable part of the MD step is 40%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.1%. +89: Average load imbalance: 4.9%. +89: The balanceable part of the MD step is 36%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.7%. 89: 89: 89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.061 0.031 199.7 +89: Time: 0.026 0.013 199.1 89: (ns/day) (hour/ns) -89: Performance: 47.708 0.503 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Performance: 112.024 0.214 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -327404,23 +327763,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.1%. -89: The balanceable part of the MD step is 35%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 0.8%. +89: The balanceable part of the MD step is 38%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 1.078 0.539 200.0 +89: Time: 0.027 0.013 199.3 89: (ns/day) (hour/ns) -89: Performance: 2.724 8.811 +89: Performance: 110.195 0.218 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1906 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1039 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327450,6 +327809,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327457,8 +327818,6 @@ 89: 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327477,9 +327836,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.248 0.124 199.9 +89: Time: 0.028 0.014 199.4 89: (ns/day) (hour/ns) -89: Performance: 11.854 2.025 +89: Performance: 105.459 0.228 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327508,6 +327867,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327515,8 +327876,6 @@ 89: 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327535,14 +327894,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.088 0.044 199.8 +89: Time: 0.020 0.010 199.0 89: (ns/day) (hour/ns) -89: Performance: 33.290 0.721 +89: Performance: 147.713 0.162 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327605,14 +327964,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 199.2 +89: Time: 0.018 0.009 198.9 89: (ns/day) (hour/ns) -89: Performance: 113.544 0.211 +89: Performance: 163.782 0.147 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327633,6 +327992,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327649,14 +328016,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -327676,9 +328035,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.296 0.148 199.9 +89: Time: 0.027 0.013 199.4 89: (ns/day) (hour/ns) -89: Performance: 9.917 2.420 +89: Performance: 109.845 0.218 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -327747,13 +328106,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 1.235 0.618 200.0 +89: Time: 0.025 0.013 199.4 89: (ns/day) (hour/ns) -89: Performance: 2.378 10.094 +89: Performance: 115.495 0.208 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327783,6 +328142,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327798,8 +328159,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327818,14 +328177,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.093 0.046 199.7 +89: Time: 0.036 0.018 199.3 89: (ns/day) (hour/ns) -89: Performance: 31.591 0.760 +89: Performance: 82.084 0.292 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1946 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1029 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -327853,9 +328212,6 @@ 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -327864,6 +328220,9 @@ 89: 89: 89: There were 3 NOTEs +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327882,9 +328241,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.041 0.021 199.2 +89: Time: 0.028 0.014 199.1 89: (ns/day) (hour/ns) -89: Performance: 70.892 0.339 +89: Performance: 102.968 0.233 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327905,8 +328264,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327915,6 +328272,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -327940,14 +328299,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 197.9 +89: Time: 0.020 0.010 198.8 89: (ns/day) (hour/ns) -89: Performance: 123.671 0.194 +89: Performance: 145.673 0.165 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327969,13 +328328,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -327984,6 +328336,13 @@ 89: 89: 89: There were 3 NOTEs +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328002,14 +328361,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.041 0.021 199.1 +89: Time: 0.021 0.010 198.3 89: (ns/day) (hour/ns) -89: Performance: 71.129 0.337 +89: Performance: 140.480 0.171 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328038,8 +328397,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328047,6 +328404,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328065,9 +328424,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.045 0.023 199.4 +89: Time: 0.028 0.014 199.2 89: (ns/day) (hour/ns) -89: Performance: 64.481 0.372 +89: Performance: 102.920 0.233 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -328101,8 +328460,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328110,6 +328467,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328128,9 +328487,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.031 0.016 199.1 +89: Time: 0.036 0.018 199.3 89: (ns/day) (hour/ns) -89: Performance: 94.712 0.253 +89: Performance: 80.574 0.298 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file @@ -328156,14 +328515,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328172,6 +328523,14 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -328191,14 +328550,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.037 0.018 198.9 +89: Time: 0.030 0.015 199.1 89: (ns/day) (hour/ns) -89: Performance: 79.931 0.300 +89: Performance: 97.590 0.246 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1030 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1060 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -328255,9 +328614,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.326 0.163 199.9 +89: Time: 0.028 0.014 199.2 89: (ns/day) (hour/ns) -89: Performance: 9.006 2.665 +89: Performance: 103.074 0.233 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328278,6 +328637,12 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328286,15 +328651,9 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328313,14 +328672,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.236 0.118 199.9 +89: Time: 0.021 0.010 198.9 89: (ns/day) (hour/ns) -89: Performance: 12.415 1.933 +89: Performance: 139.953 0.171 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328375,14 +328734,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.656 0.328 200.0 +89: Time: 0.024 0.012 199.1 89: (ns/day) (hour/ns) -89: Performance: 4.477 5.361 +89: Performance: 120.132 0.200 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328411,8 +328770,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328420,6 +328777,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328438,9 +328797,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.525 0.262 199.9 +89: Time: 0.026 0.013 199.1 89: (ns/day) (hour/ns) -89: Performance: 5.599 4.287 +89: Performance: 113.322 0.212 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -328456,8 +328815,8 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 +89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -328468,12 +328827,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328482,6 +328835,12 @@ 89: 89: There were 3 NOTEs 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -328501,13 +328860,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.060 0.030 199.6 +89: Time: 0.028 0.014 199.2 89: (ns/day) (hour/ns) -89: Performance: 49.272 0.487 +89: Performance: 103.545 0.232 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328531,6 +328890,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328539,12 +328904,6 @@ 89: 89: There were 3 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -328564,14 +328923,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.028 0.014 199.1 +89: Time: 0.027 0.013 199.3 89: (ns/day) (hour/ns) -89: Performance: 104.645 0.229 +89: Performance: 110.338 0.218 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1840 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1039 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -328630,7 +328989,7 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.026 0.013 199.4 89: (ns/day) (hour/ns) -89: Performance: 114.794 0.209 +89: Performance: 110.674 0.217 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328651,6 +329010,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328660,14 +329027,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328686,14 +329045,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 199.0 +89: Time: 0.019 0.009 199.2 89: (ns/day) (hour/ns) -89: Performance: 144.187 0.166 +89: Performance: 156.309 0.154 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328715,6 +329074,14 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328730,14 +329097,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328756,14 +329115,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.025 0.012 199.4 +89: Time: 0.018 0.009 199.2 89: (ns/day) (hour/ns) -89: Performance: 119.369 0.201 +89: Performance: 163.513 0.147 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328784,12 +329143,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328798,6 +329151,12 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -328827,9 +329186,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 198.7 +89: Time: 0.026 0.013 199.2 89: (ns/day) (hour/ns) -89: Performance: 120.351 0.199 +89: Performance: 111.908 0.214 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -328855,16 +329214,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328880,6 +329229,16 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328898,9 +329257,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 199.2 +89: Time: 0.026 0.013 199.3 89: (ns/day) (hour/ns) -89: Performance: 122.573 0.196 +89: Performance: 110.641 0.217 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -328932,16 +329291,16 @@ 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -328969,14 +329328,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 199.3 +89: Time: 0.027 0.014 199.0 89: (ns/day) (hour/ns) -89: Performance: 120.614 0.199 +89: Performance: 107.583 0.223 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (867 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1015 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -329006,8 +329365,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329015,6 +329372,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329033,9 +329392,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.027 0.013 199.3 +89: Time: 0.027 0.014 199.2 89: (ns/day) (hour/ns) -89: Performance: 109.781 0.219 +89: Performance: 108.722 0.221 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329058,14 +329417,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329073,6 +329424,14 @@ 89: 89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329091,14 +329450,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 198.6 +89: Time: 0.020 0.010 199.1 89: (ns/day) (hour/ns) -89: Performance: 98.368 0.244 +89: Performance: 148.767 0.161 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329126,6 +329485,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329133,8 +329494,6 @@ 89: 89: 89: There were 3 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329153,14 +329512,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.870 0.435 200.0 +89: Time: 0.018 0.009 199.1 89: (ns/day) (hour/ns) -89: Performance: 3.375 7.111 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Performance: 162.033 0.148 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329189,8 +329548,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329198,6 +329555,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329216,12 +329575,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.032 0.016 199.4 +89: Time: 0.029 0.015 199.0 89: (ns/day) (hour/ns) -89: Performance: 91.454 0.262 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Performance: 101.120 0.237 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -329244,14 +329603,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329260,6 +329611,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -329281,7 +329640,7 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.028 0.014 199.3 89: (ns/day) (hour/ns) -89: Performance: 105.402 0.228 +89: Performance: 106.071 0.226 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -329344,12 +329703,12 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.028 0.014 199.3 89: (ns/day) (hour/ns) -89: Performance: 104.909 0.229 +89: Performance: 105.223 0.228 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1375 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1026 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -329373,12 +329732,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329387,6 +329740,12 @@ 89: 89: There were 3 NOTEs 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -329406,9 +329765,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.805 0.402 200.0 +89: Time: 0.031 0.015 199.2 89: (ns/day) (hour/ns) -89: Performance: 3.650 6.575 +89: Performance: 95.094 0.252 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329429,14 +329788,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329446,6 +329797,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329464,14 +329823,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 199.0 +89: Time: 0.019 0.010 199.1 89: (ns/day) (hour/ns) -89: Performance: 134.782 0.178 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Performance: 153.545 0.156 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329526,14 +329885,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 198.3 +89: Time: 0.019 0.010 199.3 89: (ns/day) (hour/ns) -89: Performance: 144.099 0.167 +89: Performance: 151.883 0.158 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329562,8 +329921,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329571,6 +329928,8 @@ 89: 89: 89: There were 3 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329589,9 +329948,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.247 0.124 199.9 +89: Time: 0.030 0.015 199.3 89: (ns/day) (hour/ns) -89: Performance: 11.886 2.019 +89: Performance: 98.689 0.243 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -329621,6 +329980,9 @@ 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -329629,9 +329991,6 @@ 89: 89: 89: There were 3 NOTEs -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -329652,12 +330011,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 199.3 +89: Time: 0.029 0.014 199.2 89: (ns/day) (hour/ns) -89: Performance: 112.028 0.214 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Performance: 102.053 0.235 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -329680,15 +330039,13 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: There were 3 NOTEs +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: @@ -329696,6 +330053,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: There were 3 NOTEs +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -329715,14 +330074,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.032 0.016 199.4 +89: Time: 0.026 0.013 199.4 89: (ns/day) (hour/ns) -89: Performance: 92.818 0.259 +89: Performance: 112.731 0.213 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1385 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1085 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -329749,6 +330108,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -329758,14 +330125,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -329785,15 +330144,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. -89: The balanceable part of the MD step is 56%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 2.6%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.235 0.118 199.6 +89: Time: 0.037 0.019 199.0 89: (ns/day) (hour/ns) -89: Performance: 12.478 1.923 +89: Performance: 78.738 0.305 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329855,20 +330214,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 56%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 2.2%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.031 0.016 197.6 +89: Time: 0.029 0.014 198.7 89: (ns/day) (hour/ns) -89: Performance: 94.517 0.254 +89: Performance: 101.519 0.236 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329901,8 +330260,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329918,6 +330275,8 @@ 89: 89: 89: There were 5 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -329936,21 +330295,21 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 5.5%. -89: The balanceable part of the MD step is 46%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.5%. +89: DLB was off during the run due to low measured imbalance. +89: Average load imbalance: 3.1%. +89: The balanceable part of the MD step is 43%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.3%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.038 0.019 197.1 +89: Time: 0.027 0.014 198.6 89: (ns/day) (hour/ns) -89: Performance: 76.222 0.315 +89: Performance: 106.455 0.225 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 eriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330020,19 +330379,19 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 2.0%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.038 0.019 198.4 +89: Time: 0.037 0.019 199.0 89: (ns/day) (hour/ns) -89: Performance: 77.051 0.311 +89: Performance: 78.242 0.307 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330061,6 +330420,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330077,12 +330442,6 @@ 89: 89: There were 5 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -330103,19 +330462,19 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.8%. -89: The balanceable part of the MD step is 46%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 2.5%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.0%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.102 0.051 199.4 +89: Time: 0.032 0.016 198.6 89: (ns/day) (hour/ns) -89: Performance: 28.726 0.835 +89: Performance: 90.450 0.265 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330186,20 +330545,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.1%. -89: The balanceable part of the MD step is 43%, load imbalance is computed from this. +89: Average load imbalance: 2.4%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.182 0.091 199.7 +89: Time: 0.037 0.019 198.8 89: (ns/day) (hour/ns) -89: Performance: 16.141 1.487 +89: Performance: 78.100 0.307 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1235 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1114 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -330262,15 +330621,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 59%, load imbalance is computed from this. +89: Average load imbalance: 0.5%. +89: The balanceable part of the MD step is 55%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.049 0.025 198.7 +89: Time: 0.067 0.033 199.3 89: (ns/day) (hour/ns) -89: Performance: 59.536 0.403 +89: Performance: 43.864 0.547 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330298,14 +330657,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -330313,6 +330664,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330332,20 +330691,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 55%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 1.5%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 198.2 +89: Time: 0.028 0.014 198.7 89: (ns/day) (hour/ns) -89: Performance: 96.781 0.248 +89: Performance: 102.792 0.233 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330372,14 +330731,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330387,6 +330738,14 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330406,20 +330765,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 3.6%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.8%. +89: Average load imbalance: 1.6%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.060 0.030 198.9 +89: Time: 0.029 0.015 198.7 89: (ns/day) (hour/ns) -89: Performance: 49.057 0.489 +89: Performance: 100.360 0.239 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330453,8 +330812,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330462,6 +330819,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330481,15 +330840,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.2%. -89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.0%. +89: Average load imbalance: 1.5%. +89: The balanceable part of the MD step is 45%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.041 0.021 198.4 +89: Time: 0.035 0.018 198.7 89: (ns/day) (hour/ns) -89: Performance: 71.208 0.337 +89: Performance: 83.063 0.289 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -330520,6 +330879,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330529,14 +330896,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330556,18 +330915,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.2%. -89: The balanceable part of the MD step is 44%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.0%. +89: Average load imbalance: 1.8%. +89: The balanceable part of the MD step is 45%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.039 0.020 198.3 +89: Time: 0.035 0.017 198.6 89: (ns/day) (hour/ns) -89: Performance: 73.860 0.325 +89: Performance: 83.999 0.286 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -330603,6 +330962,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330610,8 +330971,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330630,21 +330989,21 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 4.5%. -89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.2%. +89: DLB was off during the run due to low measured imbalance. +89: Average load imbalance: 1.7%. +89: The balanceable part of the MD step is 45%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.171 0.086 199.5 +89: Time: 0.039 0.020 198.9 89: (ns/day) (hour/ns) -89: Performance: 17.162 1.398 +89: Performance: 75.211 0.319 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1061 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1123 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -330701,9 +331060,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.052 0.026 198.7 +89: Time: 0.036 0.018 198.9 89: (ns/day) (hour/ns) -89: Performance: 56.367 0.426 +89: Performance: 81.761 0.294 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330759,14 +331118,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.073 0.037 199.0 +89: Time: 0.028 0.014 198.4 89: (ns/day) (hour/ns) -89: Performance: 40.211 0.597 +89: Performance: 104.148 0.230 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330794,8 +331153,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330811,6 +331168,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330829,14 +331188,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.097 0.049 199.2 +89: Time: 0.027 0.014 198.0 89: (ns/day) (hour/ns) -89: Performance: 30.203 0.795 +89: Performance: 107.112 0.224 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330900,9 +331259,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.045 0.023 198.2 +89: Time: 0.034 0.017 198.4 89: (ns/day) (hour/ns) -89: Performance: 64.990 0.369 +89: Performance: 84.598 0.284 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -330936,6 +331295,8 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330951,8 +331312,6 @@ 89: 89: 89: There were 4 NOTEs -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330971,13 +331330,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.041 0.021 198.5 +89: Time: 0.033 0.017 198.5 89: (ns/day) (hour/ns) -89: Performance: 70.387 0.341 +89: Performance: 87.412 0.275 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331007,14 +331366,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -331042,14 +331401,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.074 0.037 199.3 +89: Time: 0.037 0.019 198.6 89: (ns/day) (hour/ns) -89: Performance: 39.304 0.611 +89: Performance: 78.051 0.307 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1127 ms) +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1114 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -331106,9 +331465,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.590 0.295 199.9 +89: Time: 0.035 0.018 198.7 89: (ns/day) (hour/ns) -89: Performance: 4.975 4.824 +89: Performance: 82.952 0.289 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331129,13 +331488,15 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: There were 3 NOTEs 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: @@ -331144,8 +331505,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331164,14 +331523,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.070 0.035 199.0 +89: Time: 0.034 0.017 198.4 89: (ns/day) (hour/ns) -89: Performance: 41.669 0.576 +89: Performance: 86.790 0.277 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -331226,14 +331585,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.037 0.018 198.7 +89: Time: 0.028 0.014 198.4 89: (ns/day) (hour/ns) -89: Performance: 79.558 0.302 +89: Performance: 104.961 0.229 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -331254,14 +331613,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -331270,6 +331621,14 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -331289,13 +331648,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.077 0.039 199.2 +89: Time: 0.034 0.017 198.7 89: (ns/day) (hour/ns) -89: Performance: 37.816 0.635 +89: Performance: 85.090 0.282 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331317,6 +331676,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331326,14 +331693,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331352,13 +331711,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.058 0.029 199.1 +89: Time: 0.036 0.018 198.8 89: (ns/day) (hour/ns) -89: Performance: 50.225 0.478 +89: Performance: 80.327 0.299 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331380,14 +331739,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331397,6 +331748,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331415,20 +331774,20 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.075 0.038 198.9 +89: Time: 0.041 0.021 198.7 89: (ns/day) (hour/ns) -89: Performance: 38.958 0.616 +89: Performance: 70.417 0.341 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1430 ms) -89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (21094 ms total) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1102 ms) +89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (13827 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 13 tests from 1 test suite ran. (21119 ms total) +89: [==========] 13 tests from 1 test suite ran. (13857 ms total) 89: [ PASSED ] 13 tests. -89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 21.41 sec +89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 14.11 sec test 90 Start 90: MdrunFEPTests @@ -331496,9 +331855,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.285 0.142 199.9 +90: Time: 0.051 0.025 199.6 90: (ns/day) (hour/ns) -90: Performance: 10.318 2.326 +90: Performance: 57.899 0.415 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 90: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -331519,10 +331878,10 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.550 0.275 199.9 +90: Time: 0.042 0.021 199.3 90: (ns/day) (hour/ns) -90: Performance: 2.826 8.491 -90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (461 ms) +90: Performance: 36.521 0.657 +90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (67 ms) 90: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -331581,11 +331940,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.105 0.053 199.8 +90: Time: 0.042 0.021 199.6 90: (ns/day) (hour/ns) -90: Performance: 3.289 7.298 -90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (69 ms) -90: [----------] 2 tests from ExpandedEnsembleTest (531 ms total) +90: Performance: 8.202 2.926 +90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (32 ms) +90: [----------] 2 tests from ExpandedEnsembleTest (99 ms total) 90: 90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -331633,7 +331992,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -262657 +90: Setting the LD random seed to -1287678036 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331674,12 +332033,12 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.089 0.045 199.7 +90: Time: 0.078 0.039 199.7 90: (ns/day) (hour/ns) -90: Performance: 40.766 0.589 +90: Performance: 46.440 0.517 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (303 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (251 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -331725,7 +332084,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -1342185495 +90: Setting the LD random seed to -1185793 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331766,11 +332125,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.111 0.056 199.7 +90: Time: 0.082 0.041 199.7 90: (ns/day) (hour/ns) -90: Performance: 32.537 0.738 +90: Performance: 44.001 0.545 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (155 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (108 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -331824,7 +332183,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -838893701 +90: Setting the LD random seed to -277897489 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331865,11 +332224,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.117 0.059 199.7 +90: Time: 0.070 0.035 199.7 90: (ns/day) (hour/ns) -90: Performance: 30.951 0.775 +90: Performance: 51.448 0.466 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (161 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (101 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -331908,7 +332267,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -134742173 +90: Setting the LD random seed to -270565385 90: 90: Generated 171 of the 171 non-bonded parameter combinations 90: @@ -331995,11 +332354,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.092 0.046 199.7 +90: Time: 0.074 0.037 199.7 90: (ns/day) (hour/ns) -90: Performance: 39.564 0.607 +90: Performance: 48.661 0.493 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (251 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (221 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -332038,7 +332397,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to 1910472156 +90: Setting the LD random seed to 1840249983 90: 90: Generated 190 of the 190 non-bonded parameter combinations 90: @@ -332129,11 +332488,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.112 0.056 199.8 +90: Time: 0.065 0.033 199.7 90: (ns/day) (hour/ns) -90: Performance: 32.273 0.744 +90: Performance: 55.471 0.433 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (73 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (46 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -332184,7 +332543,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 100 steps, 0.1 ps. -90: Setting the LD random seed to -1076133913 +90: Setting the LD random seed to -268513681 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -332225,11 +332584,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.288 0.144 199.9 +90: Time: 0.247 0.124 199.9 90: (ns/day) (hour/ns) -90: Performance: 60.509 0.397 +90: Performance: 70.657 0.340 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (234 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (191 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -332330,7 +332689,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -21790753 +90: Setting the LD random seed to -84234533 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332369,11 +332728,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.162 0.081 199.8 +90: Time: 0.099 0.049 199.8 90: (ns/day) (hour/ns) -90: Performance: 22.316 1.075 +90: Performance: 36.695 0.654 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (170 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (115 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -332480,7 +332839,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -220479557 +90: Setting the LD random seed to -1092750353 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332519,11 +332878,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.094 0.047 199.7 +90: Time: 0.100 0.050 199.8 90: (ns/day) (hour/ns) -90: Performance: 38.390 0.625 +90: Performance: 36.136 0.664 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (135 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (120 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -332564,7 +332923,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -268767875 +90: Setting the LD random seed to -23335241 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332603,11 +332962,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.071 0.036 199.4 +90: Time: 0.054 0.027 199.6 90: (ns/day) (hour/ns) -90: Performance: 50.909 0.471 +90: Performance: 66.977 0.358 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (118 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (96 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -332646,11 +333005,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.027 0.014 198.8 +90: Time: 0.012 0.006 198.6 90: (ns/day) (hour/ns) -90: Performance: 131.409 0.183 +90: Performance: 298.145 0.080 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -542191633 +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 971307503 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332685,7 +333044,7 @@ 90: Estimate for the relative computational load of the PME mesh part: 0.88 90: 90: This run will generate roughly 0 Mb of data -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (99 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (72 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -332734,7 +333093,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -1124270657 +90: Setting the LD random seed to -805448217 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332773,11 +333132,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.192 0.096 199.8 +90: Time: 0.065 0.032 199.7 90: (ns/day) (hour/ns) -90: Performance: 18.856 1.273 +90: Performance: 55.976 0.429 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (201 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (97 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -332826,7 +333185,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -1476397827 +90: Setting the LD random seed to -38798641 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332865,17 +333224,17 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.079 0.040 199.6 +90: Time: 0.049 0.024 199.4 90: (ns/day) (hour/ns) -90: Performance: 45.695 0.525 +90: Performance: 74.480 0.322 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (170 ms) -90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (2076 ms total) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (91 ms) +90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1514 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 14 tests from 2 test suites ran. (2658 ms total) +90: [==========] 14 tests from 2 test suites ran. (1659 ms total) 90: [ PASSED ] 14 tests. -90/96 Test #90: MdrunFEPTests ................................ Passed 2.88 sec +90/96 Test #90: MdrunFEPTests ................................ Passed 1.84 sec test 91 Start 91: MdrunPullTests @@ -332935,11 +333294,11 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.082 0.041 199.7 +91: Time: 0.053 0.027 199.7 91: (ns/day) (hour/ns) -91: Performance: 44.084 0.544 +91: Performance: 67.758 0.354 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (232 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (201 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -332990,11 +333349,11 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.063 0.031 199.7 +91: Time: 0.054 0.027 199.7 91: (ns/day) (hour/ns) -91: Performance: 57.813 0.415 +91: Performance: 67.667 0.355 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (186 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (191 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333048,11 +333407,11 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.090 0.045 199.7 +91: Time: 0.060 0.030 199.7 91: (ns/day) (hour/ns) -91: Performance: 40.307 0.595 +91: Performance: 60.096 0.399 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (203 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (197 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333105,17 +333464,17 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 2.900 1.450 200.0 +91: Time: 0.049 0.025 199.4 91: (ns/day) (hour/ns) -91: Performance: 1.251 19.182 +91: Performance: 73.973 0.324 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (1688 ms) -91: [----------] 4 tests from PullTest/PullIntegrationTest (2310 ms total) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (194 ms) +91: [----------] 4 tests from PullTest/PullIntegrationTest (784 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 4 tests from 1 test suite ran. (2340 ms total) +91: [==========] 4 tests from 1 test suite ran. (805 ms total) 91: [ PASSED ] 4 tests. -91/96 Test #91: MdrunPullTests ............................... Passed 2.57 sec +91/96 Test #91: MdrunPullTests ............................... Passed 0.98 sec test 92 Start 92: MdrunRotationTests @@ -333159,7 +333518,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -371196100 +92: Setting the LD random seed to -282842 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333178,13 +333537,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 1.585 0.792 200.0 +92: Time: 0.039 0.019 199.5 92: (ns/day) (hour/ns) -92: Performance: 5.670 4.232 +92: Performance: 230.730 0.104 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (799 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (24 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 92: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333218,7 +333577,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -4461153 +92: Setting the LD random seed to -1460174849 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333237,13 +333596,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 1.475 0.738 200.0 +92: Time: 0.036 0.018 199.5 92: (ns/day) (hour/ns) -92: Performance: 6.091 3.940 +92: Performance: 250.868 0.096 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (743 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (22 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 92: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333277,7 +333636,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1129142539 +92: Setting the LD random seed to 1450437751 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333296,13 +333655,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.764 0.382 200.0 +92: Time: 0.031 0.016 199.6 92: (ns/day) (hour/ns) -92: Performance: 11.764 2.040 +92: Performance: 285.583 0.084 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (388 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (19 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 92: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333336,7 +333695,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 1979443951 +92: Setting the LD random seed to -1077020146 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333355,13 +333714,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.061 0.030 199.5 +92: Time: 0.032 0.016 199.4 92: (ns/day) (hour/ns) -92: Performance: 147.341 0.163 +92: Performance: 276.182 0.087 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (37 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (20 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 92: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333395,7 +333754,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1077940579 +92: Setting the LD random seed to -73925127 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333414,13 +333773,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.307 0.154 199.9 +92: Time: 0.034 0.017 199.5 92: (ns/day) (hour/ns) -92: Performance: 29.255 0.820 +92: Performance: 264.324 0.091 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (160 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (21 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 92: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333454,7 +333813,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 1978661887 +92: Setting the LD random seed to 2046025465 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333473,13 +333832,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.140 0.070 199.8 +92: Time: 0.036 0.018 199.6 92: (ns/day) (hour/ns) -92: Performance: 63.949 0.375 +92: Performance: 246.410 0.097 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (76 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (22 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 92: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333513,7 +333872,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -2245656 +92: Setting the LD random seed to -1888655571 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333532,13 +333891,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.064 0.032 199.7 +92: Time: 0.031 0.016 199.5 92: (ns/day) (hour/ns) -92: Performance: 139.457 0.172 +92: Performance: 288.919 0.083 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (39 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (20 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 92: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333572,7 +333931,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 1954143927 +92: Setting the LD random seed to -26432541 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333591,13 +333950,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.102 0.051 199.8 +92: Time: 0.031 0.015 199.6 92: (ns/day) (hour/ns) -92: Performance: 87.672 0.274 +92: Performance: 293.386 0.082 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (60 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (20 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 92: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333631,7 +333990,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -84447562 +92: Setting the LD random seed to 1543503208 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333650,13 +334009,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.088 0.044 199.8 +92: Time: 0.034 0.017 199.5 92: (ns/day) (hour/ns) -92: Performance: 101.823 0.236 +92: Performance: 261.987 0.092 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (52 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (21 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 92: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333690,7 +334049,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1610612753 +92: Setting the LD random seed to -411041898 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333709,13 +334068,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.084 0.042 199.7 +92: Time: 0.034 0.017 199.4 92: (ns/day) (hour/ns) -92: Performance: 107.332 0.224 +92: Performance: 266.594 0.090 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (49 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (21 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 92: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333749,7 +334108,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1610647721 +92: Setting the LD random seed to -1108639877 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333768,13 +334127,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.086 0.043 199.7 +92: Time: 0.037 0.018 199.5 92: (ns/day) (hour/ns) -92: Performance: 104.532 0.230 +92: Performance: 243.906 0.098 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (51 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (22 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 92: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333808,7 +334167,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -68188354 +92: Setting the LD random seed to 1040055799 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333827,19 +334186,19 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.421 0.210 199.9 +92: Time: 0.035 0.018 198.9 92: (ns/day) (hour/ns) -92: Performance: 21.355 1.124 +92: Performance: 252.005 0.095 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (217 ms) -92: [----------] 12 tests from RotationWorks/RotationTest (2676 ms total) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (21 ms) +92: [----------] 12 tests from RotationWorks/RotationTest (261 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 12 tests from 1 test suite ran. (2693 ms total) +92: [==========] 12 tests from 1 test suite ran. (283 ms total) 92: [ PASSED ] 12 tests. -92/96 Test #92: MdrunRotationTests ........................... Passed 2.89 sec +92/96 Test #92: MdrunRotationTests ........................... Passed 0.46 sec test 93 Start 93: MdrunSimulatorComparison @@ -333852,7 +334211,7 @@ 93: 93: YOU HAVE 82 DISABLED TESTS 93: -93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.19 sec +93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.18 sec test 94 Start 94: MdrunVirtualSiteTests @@ -333900,11 +334259,11 @@ 94: 94: 94: There were 4 NOTEs -94: -94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used +94: +94: This run will generate roughly 0 Mb of data 94: Update groups can not be used for this system because an incompatible virtual site type is used 94: 94: Using 2 MPI processes @@ -333923,30 +334282,28 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 4.1%. -94: The balanceable part of the MD step is 41%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.7%. +94: Average load imbalance: 5.4%. +94: The balanceable part of the MD step is 39%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.1%. 94: 94: 94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.031 0.015 199.4 +94: Time: 0.030 0.015 199.3 94: (ns/day) (hour/ns) -94: Performance: 50.704 0.473 +94: Performance: 52.132 0.460 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading virtual site types... 94: trr version: GMX_trn_file (single precision) +94: Reading virtual site types... 94: trr version: GMX_trn_file (single precision) 94: 94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (23 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -333957,15 +334314,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: This run will generate roughly 0 Mb of data 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -333980,6 +334328,17 @@ 94: 94: 94: There were 4 NOTEs +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (20 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334001,18 +334360,18 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 4.6%. -94: The balanceable part of the MD step is 38%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.7%. +94: Average load imbalance: 5.2%. +94: The balanceable part of the MD step is 23%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 1.2%. 94: 94: 94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.041 0.021 199.5 +94: Time: 0.030 0.015 199.2 94: (ns/day) (hour/ns) -94: Performance: 37.733 0.636 +94: Performance: 51.963 0.462 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334021,7 +334380,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (27 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -334055,8 +334414,6 @@ 94: 94: 94: There were 4 NOTEs -94: -94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334073,32 +334430,34 @@ 94: starting mdrun 'Virtual sites test system in vacuo' 94: 8 steps, 0.0 ps. 94: +94: This run will generate roughly 0 Mb of data +94: 94: Writing final coordinates. 94: 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 4.3%. -94: The balanceable part of the MD step is 38%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.6%. +94: Average load imbalance: 8.3%. +94: The balanceable part of the MD step is 37%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 3.1%. 94: 94: 94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.035 0.018 199.3 +94: Time: 0.026 0.013 199.0 94: (ns/day) (hour/ns) -94: Performance: 44.345 0.541 +94: Performance: 58.822 0.408 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (23 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -334127,12 +334486,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334141,6 +334494,12 @@ 94: 94: There were 4 NOTEs 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334161,13 +334520,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 48 % of the run time was spent communicating energies, +94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.034 0.017 199.4 +94: Time: 0.025 0.013 199.1 94: (ns/day) (hour/ns) -94: Performance: 46.243 0.519 +94: Performance: 61.705 0.389 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334176,7 +334535,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (26 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -334205,20 +334564,20 @@ 94: error significantly. 94: 94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: +94: pectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: +94: There were 4 NOTEs +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToEx 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: There were 4 NOTEs -94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334243,9 +334602,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.033 0.017 199.4 +94: Time: 0.025 0.013 199.1 94: (ns/day) (hour/ns) -94: Performance: 47.092 0.510 +94: Performance: 61.443 0.391 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334254,7 +334613,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (25 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -334321,18 +334680,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.028 0.014 199.2 +94: Time: 0.025 0.013 199.0 94: (ns/day) (hour/ns) -94: Performance: 55.707 0.431 +94: Performance: 62.119 0.386 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (23 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -334378,9 +334737,9 @@ 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: There were 5 NOTEs -94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 5 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -334400,13 +334759,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.765 0.382 200.0 +94: Time: 0.025 0.013 199.2 94: (ns/day) (hour/ns) -94: Performance: 2.033 11.804 +94: Performance: 61.211 0.392 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334415,7 +334774,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (393 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -334449,21 +334808,21 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: -94: There were 5 NOTEs +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 5 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -334487,9 +334846,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.068 0.034 199.7 +94: Time: 0.025 0.012 199.0 94: (ns/day) (hour/ns) -94: Performance: 22.973 1.045 +94: Performance: 62.336 0.385 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334498,7 +334857,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (47 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -334570,9 +334929,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.056 0.028 199.7 +94: Time: 0.030 0.015 199.3 94: (ns/day) (hour/ns) -94: Performance: 27.816 0.863 +94: Performance: 51.567 0.465 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334581,7 +334940,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (37 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (21 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -334638,27 +334997,27 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 3.6%. -94: The balanceable part of the MD step is 41%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.5%. +94: Average load imbalance: 12.6%. +94: The balanceable part of the MD step is 35%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 4.4%. 94: 94: 94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.059 0.030 199.6 +94: Time: 0.033 0.016 199.4 94: (ns/day) (hour/ns) -94: Performance: 26.320 0.912 +94: Performance: 47.681 0.503 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (36 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (20 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -334690,9 +335049,9 @@ 94: 94: 94: -94: There were 4 NOTEs -94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334714,18 +335073,24 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 1.3%. -94: The balanceable part of the MD step is 47%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 0.6%. -94: +94: Average load imbalance: 13.3%. +94: The balanceable part of the MD step is 39%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 5.2%. +94: +94: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +94: in the domain decomposition. +94: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +94: You can also consider manually changing the decomposition (option -dd); +94: e.g. by using fewer domains along the box dimension in which there is +94: considerable inhomogeneity in the simulated system. 94: 94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.083 0.041 199.7 +94: Time: 0.028 0.014 199.0 94: (ns/day) (hour/ns) -94: Performance: 18.766 1.279 +94: Performance: 56.066 0.428 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334734,7 +335099,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (48 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (18 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -334765,12 +335130,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334779,6 +335138,12 @@ 94: 94: There were 4 NOTEs 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334799,13 +335164,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 46 % of the run time was spent communicating energies, +94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.065 0.033 199.5 +94: Time: 0.024 0.012 199.0 94: (ns/day) (hour/ns) -94: Performance: 23.735 1.011 +94: Performance: 63.753 0.376 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334814,7 +335179,7 @@ 94: 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (44 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -334843,18 +335208,18 @@ 94: error significantly. 94: 94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. -94: You might want to consider using PME electrostatics. -94: -94: -94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: +94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: You might want to consider using PME electrostatics. +94: +94: +94: 94: There were 4 NOTEs 94: 94: This run will generate roughly 0 Mb of data @@ -334881,9 +335246,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.064 0.032 199.6 +94: Time: 0.024 0.012 199.1 94: (ns/day) (hour/ns) -94: Performance: 24.092 0.996 +94: Performance: 64.064 0.375 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334892,7 +335257,7 @@ 94: 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (42 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -334929,14 +335294,14 @@ 94: 94: 94: +94: There were 4 NOTEs +94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: -94: There were 4 NOTEs 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334961,18 +335326,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.086 0.043 199.7 +94: Time: 0.025 0.013 199.1 94: (ns/day) (hour/ns) -94: Performance: 17.996 1.334 +94: Performance: 61.510 0.390 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: 94: Reading virtual site types... 94: Reading virtual site types... 94: -94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (54 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -334993,22 +335358,12 @@ 94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: This run will generate roughly 0 Mb of data -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335026,6 +335381,16 @@ 94: Using 1 OpenMP thread per MPI process 94: 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data +94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. @@ -335039,18 +335404,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.069 0.035 199.4 +94: Time: 0.025 0.012 199.0 94: (ns/day) (hour/ns) -94: Performance: 22.468 1.068 +94: Performance: 62.405 0.385 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: +94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (45 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -335119,9 +335484,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.048 0.024 199.3 +94: Time: 0.025 0.012 198.9 94: (ns/day) (hour/ns) -94: Performance: 32.296 0.743 +94: Performance: 62.339 0.385 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -335130,7 +335495,7 @@ 94: 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (35 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -335171,9 +335536,9 @@ 94: 94: 94: -94: There were 4 NOTEs -94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -335197,18 +335562,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.055 0.028 199.6 +94: Time: 0.027 0.014 199.0 94: (ns/day) (hour/ns) -94: Performance: 28.123 0.853 +94: Performance: 57.559 0.417 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... -94: 94: 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (39 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (23 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -335237,14 +335602,6 @@ 94: error significantly. 94: 94: -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: -94: You are using a plain Coulomb cut-off, which might produce artifacts. -94: You might want to consider using PME electrostatics. -94: -94: -94: -94: There were 4 NOTEs -94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -335252,6 +335609,14 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: +94: You are using a plain Coulomb cut-off, which might produce artifacts. +94: You might want to consider using PME electrostatics. +94: +94: +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -335275,18 +335640,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.069 0.034 199.6 +94: Time: 0.025 0.013 198.8 94: (ns/day) (hour/ns) -94: Performance: 22.589 1.062 -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Performance: 61.107 0.393 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... 94: +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (45 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (22 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -335337,9 +335702,9 @@ 94: 94: 94: -94: There were 4 NOTEs -94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 @@ -335359,22 +335724,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 49 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.087 0.043 199.7 +94: Time: 0.024 0.012 198.9 94: (ns/day) (hour/ns) -94: Performance: 17.923 1.339 +94: Performance: 63.292 0.379 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExp -94: ectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (61 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (24 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -335401,21 +335766,21 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: -94: There were 4 NOTEs +94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 @@ -335439,17 +335804,17 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.031 0.016 199.1 +94: Time: 0.033 0.017 199.3 94: (ns/day) (hour/ns) -94: Performance: 50.156 0.479 +94: Performance: 46.415 0.517 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: -94: Reading virtual site types... 94: +94: Reading virtual site types... +94: Reading virtual site types... 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (29 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 94: @@ -335477,6 +335842,12 @@ 94: error significantly. 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335485,12 +335856,6 @@ 94: 94: There were 4 NOTEs 94: -94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -335515,18 +335880,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.061 0.031 199.4 +94: Time: 0.027 0.013 199.3 94: (ns/day) (hour/ns) -94: Performance: 25.352 0.947 +94: Performance: 57.679 0.416 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading virtual site types... +94: Reading virtual site types... +94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (48 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (22 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -335539,12 +335904,12 @@ 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1163 ms total) +94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (436 ms total) 94: 94: [----------] Global test environment tear-down -94: [==========] 37 tests from 2 test suites ran. (1187 ms total) +94: [==========] 37 tests from 2 test suites ran. (466 ms total) 94: [ PASSED ] 37 tests. -94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 1.47 sec +94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.71 sec test 95 Start 95: EnsembleHistogramPotentialPlugin.ForceCalc @@ -335587,15 +335952,15 @@ 100% tests passed, 0 tests failed out of 96 Label Time Summary: -GTest = 252.50 sec*proc (92 tests) -IntegrationTest = 140.61 sec*proc (31 tests) -MpiTest = 158.40 sec*proc (23 tests) -QuickGpuTest = 39.66 sec*proc (23 tests) -SlowGpuTest = 171.76 sec*proc (14 tests) -SlowTest = 97.44 sec*proc (14 tests) -UnitTest = 14.46 sec*proc (47 tests) +GTest = 170.80 sec*proc (92 tests) +IntegrationTest = 89.09 sec*proc (31 tests) +MpiTest = 116.44 sec*proc (23 tests) +QuickGpuTest = 27.98 sec*proc (23 tests) +SlowGpuTest = 110.01 sec*proc (14 tests) +SlowTest = 68.88 sec*proc (14 tests) +UnitTest = 12.83 sec*proc (47 tests) -Total Test time (real) = 138.99 sec +Total Test time (real) = 95.43 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -335810,10 +336175,10 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (20.3s) --- Generating done (0.9s) +-- Configuring done (13.4s) +-- Generating done (0.6s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/documentation -/usr/bin/make -j16 manual -C build/documentation +/usr/bin/make -j12 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -335829,332 +336194,269 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs 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'/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 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/build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration 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'/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c 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/usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert 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-D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c +cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserBase.cpp.o -MF CMakeFiles/muparser.dir/src/muParserBase.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserBase.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/muparser/src/muParserBase.cpp +[ 0%] Built target lmfit_objlib /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/mpmd-pme.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/mpmd-pme.png +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_send_recv.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/int-mat.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/int-mat.png make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib/inftrees.c cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.28 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2025.2/admin -D GMX_CLANG_MINIMUM_REQUIRED_VERSION=14 -D GMX_GCC_MINIMUM_REQUIRED_VERSION=11 -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2025.2/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2025.2 -D GMX_CUDA_MINIMUM_REQUIRED_COMPUTE_CAPABILITY=5.0 -D GMX_CUDA_MINIMUM_REQUIRED_VERSION=12.1 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2025.2/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Brian Andrews, Vladimir Basov, Paul Bauer, Hugh Bird, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Petter Johansson, Carsten Kutzner, Grzegorz Łazarski, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Lukas Müllender, Julien Nabet, Szilárd Páll, Andrea Pasquadibisceglie, Michele Pellegrino, Nicola Piasentin, Daniele Rapetti, Muhammad Umair Sadiq, Hubert Santuz, Roland Schulz, Michael Shirts, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermühle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Cathrine Bergh, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E touch 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/usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/free2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free2.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2021/major/removed-functionality.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2021/major/removed-functionality.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp +[ 1%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/deprecation-policy.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/deprecation-policy.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/environment-variables.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/environment-variables.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/faq.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/faq.rst @@ -336299,172 +336607,176 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/dumtypes.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/special/plots/dumtypes.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/topologies/force-field-organization.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/topologies/force-field-organization.rst -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/vcrf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/vcrf.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/details.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/details.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/averages.rst 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/functions.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/functions.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/bonded-interactions.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/bonded-interactions.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/force-field.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/force-field.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/free-energy-interactions.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/free-energy-interactions.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/lambda-values.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/special/plots/lambda-values.png -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/interaction-methods.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/long-range-electrostatics.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/long-range-electrostatics.rst -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation 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/usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/maxwell.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/maxwell.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/phipsi.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/phipsi.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/mpmd-pme.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/mpmd-pme.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/hbond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/nstric.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/nstric.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/hpr-wheel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hpr-wheel.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/par-lincs2.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/pbctric.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/rhododec.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/rhododec.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/msdwater.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/msdwater.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/truncoct.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/truncoct.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/phipsi.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/phipsi.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/verlet-drift.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf @@ -336472,11 +336784,13 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/chain.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/chain.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/dummies.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/dummies.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-bham.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-bham.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/fbposres.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fbposres.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-dih.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dih.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-dr.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-dr.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/fig-02.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-02.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/fig-04.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/fig-04.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-imps.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-imps.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-lj.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-lj.pdf @@ -336489,46 +336803,94 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/subst-im.pdf 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/vsite-4fdn.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/vsite-4fdn.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/awh-invN.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-invN.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/awh-pmfs.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-pmfs.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/awh-sampleweights.pdf 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumaro.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/dumtypes.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumtypes.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/field.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/field.pdf +make[4]: Leaving directory 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/build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_tcl.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_volmaps.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript_commands_bias.cpp @@ -336536,6 +336898,9 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend @@ -336546,21 +336911,21 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/propagator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 38%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include 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CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/referencetemperaturemanager.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 41%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/statepropagatordata.cpp @@ -337425,9 +337790,9 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp @@ -337494,9 +337859,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] @@ -373057,7 +373422,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (831 pages, 13343945 bytes). +Output written on gromacs.pdf (831 pages, 13343935 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -377767,7 +378132,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -j16 man -C build/documentation +/usr/bin/make -j12 man -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs 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'/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs 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src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +[ 5%] Built target sphinx-image-conversion make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 5%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 0%] Built target lmfit_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 5%] Built target scanner /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 5%] Built target sphinx-image-conversion +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +[ 7%] Built target tng_io_zlib +[ 7%] Built target linearalgebra +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +[ 8%] Built target tng_io_obj +[ 8%] Built target release-version-info make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 5%] Built target internal_rpc_xdr -[ 5%] Built target scanner -[ 5%] Built target linearalgebra -[ 7%] Built target tng_io_obj -[ 8%] Built target tng_io_zlib -[ 8%] Built target mdrun_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 8%] Built target release-version-info -[ 8%] Built target energyanalysis -[ 8%] Built target gmx_objlib +[ 8%] Built target internal_rpc_xdr +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -[ 10%] Built target muparser -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +[ 10%] Built target muparser +[ 11%] Built target options +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 11%] Built target thread_mpi +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +[ 13%] Built target thread_mpi +[ 13%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 13%] Built target options +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 16%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 38%] Built target sphinx-input-rst -[ 38%] Built target pulling +[ 17%] Built target gmx_objlib +[ 17%] Built target mdrun_objlib +[ 41%] Built target sphinx-input-rst +[ 41%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -377932,16 +378303,10 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 41%] Built target colvars_objlib [ 41%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build @@ -377961,9 +378326,9 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -378011,9 +378376,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -378022,7 +378387,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -j16 webpage -C build/documentation +/usr/bin/make -j12 webpage -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -378034,206 +378399,206 @@ /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/webpage.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 5%] Built target sphinx-image-conversion +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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'/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen 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'/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +[ 5%] Built target scanner +[ 5%] Built target release-version-info +[ 5%] Built target internal_rpc_xdr +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs 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'/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 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'/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/muparser /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +[ 8%] Built target tng_io_obj +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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/build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 10%] Built target tng_io_zlib +[ 10%] Built target lmfit_objlib +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 11%] Built target muparser +[ 11%] Built target linearalgebra +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +[ 14%] Built target colvars_objlib +[ 16%] Built target options +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/doxygen-source-timestamp.txt -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 5%] Built target sphinx-image-conversion -[ 7%] Built target internal_rpc_xdr -[ 7%] Built target tng_io_zlib -[ 7%] Built target scanner -[ 8%] Built target tng_io_obj -[ 8%] Built target lmfit_objlib -[ 8%] Built target linearalgebra -[ 8%] Built target gmx_objlib -[ 10%] Built target thread_mpi -[ 11%] Built target energyanalysis -[ 11%] Built target muparser -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 11%] Built target mdrun_objlib +[ 41%] Built target sphinx-input-rst +[ 41%] Built target energyanalysis +[ 41%] Built target gmx_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 13%] Built target options +[ 41%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 13%] Built target release-version-info -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -[ 13%] Built target doxygen-source-timestamp -[ 16%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 41%] Built target doxygen-source-timestamp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version -[ 16%] Built target pulling -[ 41%] Built target sphinx-input-rst +[ 41%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build [ 41%] Built target doxygen-version -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 41%] Built target taskassignment +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 41%] Built target taskassignment /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs -[ 42%] Built target modularsimulator +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend +[ 42%] Built target modularsimulator NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 15 of file 'Doxyfile-xml' has become obsolete. @@ -378247,24 +378612,24 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 98%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 98%] Built target gmx [ 98%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend +[ 98%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -378317,9 +378682,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -378353,19 +378718,19 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/electricfield.cpp:186: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/checkpointdata.h:256: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command @@ -378578,13 +378943,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2025.2/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2025.2 -B /build/reproducible-path/gromacs-2025.2/build/documentation -o /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2025.2/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2025.2 -B /build/reproducible-path/gromacs-2025.2/build/documentation -o /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... @@ -378606,22 +378971,22 @@ /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake -NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but veryNOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. likely produce extra warnings. - +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake +NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... +NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" @@ -378629,8 +378994,6 @@ To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed -libpath/shortest.c:324: triangulation failed -libpath/shortest.c:324: triangulation failed The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file @@ -378653,10 +379016,10 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/topology/idef.h:226: warning: Member t_functype (typedef) of file idef.h is not documented. /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/topology/idef.h:473: warning: Member printInteractionParameters(gmx::TextWriter *writer, t_functype ftype, const t_iparams &iparams) (function) of file idef.h is not documented. @@ -379477,6 +379840,8 @@ [100%] Built target doxygen-user libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed +libpath/shortest.c:324: triangulation failed +libpath/shortest.c:324: triangulation failed The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file @@ -379499,14 +379864,14 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command @@ -380753,19 +381118,19 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved @@ -380864,8 +381229,6 @@ warning: Include graph for 'partition.cpp' not generated, too many nodes (61), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/reversetopology.cpp:412: warning: Member dd_make_reverse_top(FILE *fplog, gmx_domdec_t *dd, const gmx_mtop_t &mtop, const gmx::VirtualSitesHandler *vsite, const t_inputrec &inputrec, const DDBondedChecking ddBondedChecking) (function) of file reversetopology.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/ewald.cpp:73: warning: Member cvec (typedef) of file ewald.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:578: warning: Member initGrids(gmx::ArrayRef< PmeAndFftGrids > gridsSet, const gmx_pme_t &pme, const bool requestReproducibility, gmx::ArrayRef< std::vector< AlignedVector< real > > > gridsStorage) (function) of file pme.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:1799: warning: Member parallel_3dfft_destroy(gmx_parallel_3dfft *pfft_setup) (function) of file pme.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_force_sender_gpu_impl.h:58: warning: Member hardware_destructive_interference_size (variable) of file pme_force_sender_gpu_impl.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_gather_sycl.cpp:702: warning: Member INSTANTIATE_2(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_gather_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_gather_sycl.cpp:706: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_gather_sycl.cpp is not documented. @@ -380922,6 +381285,8 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_solve_sycl.cpp:54: warning: Member mode (typedef) of file pme_solve_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_spread_sycl.cpp:438: warning: Member INSTANTIATE_2(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_spread_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_spread_sycl.cpp:444: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_spread_sycl.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:578: warning: Member initGrids(gmx::ArrayRef< PmeAndFftGrids > gridsSet, const gmx_pme_t &pme, const bool requestReproducibility, gmx::ArrayRef< std::vector< AlignedVector< real > > > gridsStorage) (function) of file pme.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:1799: warning: Member parallel_3dfft_destroy(gmx_parallel_3dfft *pfft_setup) (function) of file pme.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp:129: warning: Member enumValueToString(PmeSolveAlgorithm enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp:136: warning: Member enumValueToString(GridOrdering enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. @@ -380930,9 +381295,9 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:104: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp:435: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:258: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. @@ -380942,14 +381307,14 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp:65: warning: Member FileTypeTestParams (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp:116: warning: Member testParams (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp:125: warning: Member prefixes (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:76: warning: Member generateStdReferenceFile(gmx::ArrayRef< const t_mapping > refMaps) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:94: warning: Member getReferenceMapping() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:211: warning: Member generateReferenceMatrix4x3() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:234: warning: Member compareRealValues(const t_matrix &input, real **values, basic_mdspan< const float, extents< 4, 3 > > ref) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:82: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:85: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:86: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:76: warning: Member generateStdReferenceFile(gmx::ArrayRef< const t_mapping > refMaps) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:94: warning: Member getReferenceMapping() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:211: warning: Member generateReferenceMatrix4x3() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:234: warning: Member compareRealValues(const t_matrix &input, real **values, basic_mdspan< const float, extents< 4, 3 > > ref) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp:76: warning: Member compareValues(basic_mdspan< const double, dynamicExtents2D > ref, basic_mdspan< const double, dynamicExtents2D > test) (function) of namespace gmx::test::anonymous_namespace{xvgio.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:110: warning: Member c_numAtomTypes (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:520: warning: Member c_softcoreBeutlerAlphaOrGapsysLinpointScaling (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. @@ -381010,6 +381375,7 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/sycl_kernel_utils.h:174: warning: Member atomicFetchAddLocal(T &val, const T delta) (function) of file sycl_kernel_utils.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_availability.cpp:73: warning: Member getRequiredNumberOfDevices() (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/typecasts_runner_hip.cpp:64: warning: Member saveFloat3InRVecFormat(ArrayRef< gmx::RVec > rVecOutput, const float3 *float3Output, int numElements) (function) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/device_management.cpp:111: warning: Member uuidToString(const std::array< std::byte, 16 > &uuid) (function) of namespace gmx::test::anonymous_namespace{device_management.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/device_management_hip.cpp:128: warning: Member determineIfDeviceHasLargeRegisterPool(std::string deviceArch) (function) of file device_management_hip.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/device_management_sycl.cpp:68: warning: Member parseHardwareVersionNvidia(const std::string &archName) (function) of file device_management_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/device_management_sycl.cpp:105: warning: Member getHardwareVersionNvidia(const sycl::device &device) (function) of file device_management_sycl.cpp is not documented. @@ -381026,7 +381392,6 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/hardwaretopology.cpp:1184: warning: Member setMaxThreads(float cpuLimit, int topologyCpus, int systemCpus) (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/simd_support.cpp:70: warning: Member simdString(SimdType s) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/device_management.cpp:111: warning: Member uuidToString(const std::array< std::byte, 16 > &uuid) (function) of namespace gmx::test::anonymous_namespace{device_management.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/mockhardwaretopology.cpp:166: warning: Member checkHardwareTopology(TestReferenceChecker *checker, const HardwareTopology &hwTop) (function) of namespace gmx::test::anonymous_namespace{mockhardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3057: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3059: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. @@ -381052,22 +381417,30 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:64: warning: Member c_deg2RadF (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:65: warning: Member c_Pi (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/position_restraints.cpp:159: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/pairs.cpp:173: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/pairs.cpp:209: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/position_restraints.cpp:159: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:59: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:69: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:182: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:192: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:201: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/optimization.cpp:66: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp:98: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp:172: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.h:87: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.h:89: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.h:91: warning: Member virialEnergyFieldNames (variable) of file energyoutput.h is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/freeenergyparameters.cpp:62: warning: Member lambdasAtState(const int stateIndex, gmx::ArrayRef< const std::vector< double > > lambdaArray, const int lambdaArrayExtent) (function) of namespace gmx::anonymous_namespace{freeenergyparameters.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/gpuforcereduction.h:62: warning: Member HAVE_GPU_FORCE_REDUCTION (macro definition) of file gpuforcereduction.h is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:452: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners.h:63: warning: Member GPU_CONSTRAINTS_SUPPORTED (macro definition) of file constrtestrunners.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.cpp:102: warning: Member boxs_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.cpp:104: warning: Member tricl_boxs_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.cpp:107: warning: Member vol_nm[] (variable) of file energyoutput.cpp is not documented. @@ -381077,14 +381450,6 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.cpp:115: warning: Member virialEnergyFieldNames (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.cpp:119: warning: Member boxvel_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.cpp:132: warning: Member haveFepLambdaMoves(const t_inputrec &inputrec) (function) of file energyoutput.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.h:87: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.h:89: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.h:91: warning: Member virialEnergyFieldNames (variable) of file energyoutput.h is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/freeenergyparameters.cpp:62: warning: Member lambdasAtState(const int stateIndex, gmx::ArrayRef< const std::vector< double > > lambdaArray, const int lambdaArrayExtent) (function) of namespace gmx::anonymous_namespace{freeenergyparameters.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/gpuforcereduction.h:62: warning: Member HAVE_GPU_FORCE_REDUCTION (macro definition) of file gpuforcereduction.h is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:452: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners.h:63: warning: Member GPU_CONSTRAINTS_SUPPORTED (macro definition) of file constrtestrunners.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners.h:61: warning: Member GPU_LEAPFROG_SUPPORTED (macro definition) of file leapfrogtestrunners.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settletestrunners.h:61: warning: Member GPU_SETTLE_SUPPORTED (macro definition) of file settletestrunners.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/update_constrain_gpu_impl.cpp:69: warning: Member sc_haveGpuConstraintSupport (variable) of file update_constrain_gpu_impl.cpp is not documented. @@ -381108,13 +381473,13 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/awh_history.cpp:123: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, CorrelationGridHistory *correlationGridHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/awh_history.cpp:144: warning: Member doCheckpointData(CheckpointData< operation > checkpointData, AwhBiasHistory *awhBiasHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/awh_history.cpp:68: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/forcebuffers.cpp:66: warning: Member c_forces (variable) of namespace gmx::test::anonymous_namespace{forcebuffers.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/multipletimestepping.cpp:147: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp:78: warning: Member makeFepvals(const std::vector< double > &lambdaVdw, const std::vector< double > &lambdaCoul) (function) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp:69: warning: Member c_numLambdas (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp:71: warning: Member dhdlVdw (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp:72: warning: Member dhdlCoul (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp:74: warning: Member dhdlLinearZero (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/forcebuffers.cpp:66: warning: Member c_forces (variable) of namespace gmx::test::anonymous_namespace{forcebuffers.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/energydata.cpp:402: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{energydata.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp:129: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{expandedensembleelement.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp:183: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{firstorderpressurecoupling.cpp} is not documented. @@ -381327,10 +381692,10 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp:404: warning: Member isTabulated(const CoulombKernelType coulombKernelType) (function) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp:357: warning: Member coulombKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp:363: warning: Member vdwKernelTypeName (variable) of namespace gmx::test::anonymous_namespace{kernel_test.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp:128: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include/gromacs/pbcutil/pbc_aiuc_sycl.h:50: warning: Member xyzToShiftIndex(int x, int y, int z) (function) of file pbc_aiuc_sycl.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/pbc.cpp:1433: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/pbc_simd.cpp:56: warning: Member set_pbc_simd(const t_pbc gmx_unused *pbc, real gmx_unused *pbc_simd) (function) of file pbc_simd.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp:128: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/compiler.cpp:2029: warning: found documented return type for analyze_static that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/compiler.cpp:1844: warning: found documented return type for evaluate_boolean_static_part that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/compiler.cpp:1766: warning: found documented return type for init_method that does not return anything @@ -381366,7 +381731,6 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/evaluate.cpp:761: warning: found documented return type for _gmx_sel_evaluate_subexprref that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/evaluate.cpp:726: warning: found documented return type for _gmx_sel_evaluate_subexprref_simple that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/params.cpp:905: warning: found documented return type for parse_values_enum that does not return anything -/build/reproducible-path/gromacs-2025.2/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_compare.cpp:364: warning: found documented return type for convert_real_int that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_compare.cpp:126: warning: found documented return type for init_compare that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_distance.cpp:102: warning: found documented return type for init_common that does not return anything @@ -381385,6 +381749,7 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_same.cpp:121: warning: found documented return type for init_same that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_simple.cpp:90: warning: found documented return type for check_molecules that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_simple.cpp:160: warning: found documented return type for check_pdbinfo that does not return anything +/build/reproducible-path/gromacs-2025.2/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:642: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_FLOAT (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:653: warning: Member GMX_SIMD4N_FLOAT_WIDTH (macro definition) of file simd.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:688: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_DOUBLE (macro definition) of file simd.h is not documented. @@ -381428,16 +381793,6 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include/gromacs/timing/instrumentation.h:216: warning: Member traceRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include/gromacs/timing/instrumentation.h:217: warning: Member traceSubRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/trjconv.cpp:160: warning: Member DumpTestParameters (typedef) of namespace gmx::test::anonymous_namespace{trjconv.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:198: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:130: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:143: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:156: warning: Member checkParticle(TestReferenceChecker *checker, const SimulationParticle &particle) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:201: warning: Member testParticleMassOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:202: warning: Member testParticleMassTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:203: warning: Member testParticleChargeOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:204: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:205: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:206: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/ifunc.cpp:46: warning: Member def_bonded(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/ifunc.cpp:51: warning: Member def_pair(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/ifunc.cpp:56: warning: Member def_bondedt(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. @@ -381461,6 +381816,16 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp:86: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp:100: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/symtab.cpp:332: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:198: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:130: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:143: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:156: warning: Member checkParticle(TestReferenceChecker *checker, const SimulationParticle &particle) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:201: warning: Member testParticleMassOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:202: warning: Member testParticleMassTwoState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:203: warning: Member testParticleChargeOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:204: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:205: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:206: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp:76: warning: Member DsspTestParams (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp:71: warning: Member GyrateTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/modules/hbond.cpp:185: warning: Member c_maxHydrogensWithOxygen (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. @@ -381495,15 +381860,6 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:220: warning: Member toString(unsigned char t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:224: warning: Member toString(std::string t) (function) of namespace gmx is not documented. warning: Included by graph for 'textwriter.h' not generated, too many nodes (59), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:81: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:82: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:84: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:86: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:87: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:89: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:90: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/stringutil.cpp:132: warning: Member formatString(gmx_fmtstr const char *fmt,...) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:401: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found @@ -381520,6 +381876,15 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/enumerationhelpers.cpp:183: warning: Member Unsuitable (enumeration) of namespace gmx::test::anonymous_namespace{enumerationhelpers.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:81: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:82: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:84: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:86: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:87: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:89: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp:90: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp:61: warning: Member DeleterType (typedef) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp:79: warning: Member deleterSetter(int object) (function) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp:105: warning: Member makeGuard(int object, DeleterType deleter) (function) of namespace gmx::test::anonymous_namespace{scope_guard.cpp} is not documented. @@ -383212,7 +383577,7 @@ dh_testroot dh_prep dh_installdirs -/usr/bin/make -j16 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j12 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -383224,118 +383589,118 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 0%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 0%] Built target internal_rpc_xdr +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 0%] Built target linearalgebra make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 0%] Built target lmfit_objlib -[ 2%] Built target thread_mpi -[ 2%] Built target scanner -[ 2%] Built target internal_rpc_xdr -[ 2%] Built target linearalgebra -[ 4%] Built target gmx_objlib -[ 6%] Built target tng_io_obj -[ 6%] Built target energyanalysis -[ 6%] Built target mdrun_objlib -[ 8%] Built target options +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 2%] Built target tng_io_obj +[ 2%] Built target energyanalysis +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 4%] Built target lmfit_objlib +[ 4%] Built target release-version-info +[ 4%] Built target thread_mpi make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 6%] Built target gmx_objlib +[ 6%] Built target mdrun_objlib +[ 8%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 8%] Built target release-version-info [ 13%] Built target colvars_objlib -[ 10%] Built target pulling +[ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -383349,10 +383714,10 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 13%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 13%] Built target taskassignment [ 15%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -383374,51 +383739,50 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 97%] Built target gmx [ 97%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend -[ 97%] Built target gmx [100%] Built target nblib /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target gmxapi_extension_resources -[100%] Built target argon-forces-integration /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend [100%] Built target methane-water-integration @@ -383426,26 +383790,27 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +[100%] Built target argon-forces-integration make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[100%] Built target gmxapi_extension_ensemblepotential make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +[100%] Built target gmxapi_extension_ensemblepotential make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build [100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target _gmxapi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build @@ -383466,451 +383831,451 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- 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Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Installing: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Installing: 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Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -383925,55 +384290,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10 @@ -383989,110 +384354,110 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- 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Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -j16 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j12 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/mpi-dp//CMakeFiles/progress.marks @@ -384102,36 +384467,36 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -384139,82 +384504,76 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target release-version-info -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target lmfit_objlib +[ 0%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target internal_rpc_xdr +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target energyanalysis +[ 0%] Built target mdrun_objlib +[ 0%] Built target release-version-info +[ 0%] Built target gmx_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 0%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target options +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target tng_io_obj -[ 0%] Built target gmx_objlib -[ 0%] Built target lmfit_objlib -[ 0%] Built target scanner -[ 0%] Built target thread_mpi -[ 0%] Built target linearalgebra -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target energyanalysis -[ 0%] Built target mdrun_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 0%] Built target options -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 4%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 4%] Built target pulling +[ 0%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -384226,7 +384585,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 4%] Built target taskassignment +[ 0%] Built target taskassignment +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 4%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -384248,9 +384613,9 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -384259,11 +384624,11 @@ [ 95%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -384272,19 +384637,19 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [100%] Built target methane-water-integration [100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -384300,451 +384665,451 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -384759,55 +385124,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10 @@ -384823,110 +385188,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- 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Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -j16 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j12 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles 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+/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd 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src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 2%] Built target energyanalysis +[ 2%] Built target scanner +[ 2%] Built target release-version-info +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +[ 6%] Built target thread_mpi make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: 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src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target options +[ 6%] Built target gmx_objlib +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 6%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 2%] Built target gmx_objlib -[ 2%] Built target release-version-info -[ 4%] Built target mdrun_objlib -[ 6%] Built target thread_mpi [ 10%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build @@ -385060,9 +385425,9 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 12%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 12%] Built target taskassignment make[3]: Entering directory 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'/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. +make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 95%] Built target gmx [ 97%] Built target gmxapi +[ 97%] Built target template +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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'/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -385600,100 +385965,100 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/xplor2gmx.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/units.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/utilities.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/functions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vectypes.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vec.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/do_fit.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/pbcutil +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/pbcutil/pbc.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selection.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/nbsearch.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/position.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/indexutil.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectioncollection.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoption.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionenums.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selection.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/position.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/pbcutil --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/pbcutil/pbc.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectioncollection.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/filetypes.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/pdbio.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/oenv.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/trxio.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/confio.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/tpxio.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/topology_enums.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/idef.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/index.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atoms.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/symtab.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/ifunc.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/block.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atomprop.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/topology.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vec.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/functions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vectypes.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/do_fit.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/units.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/utilities.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoption.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/abstractoption.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/timeunitmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/basicoptions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionflags.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ivaluestore.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionfiletype.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/options.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectory -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/listoflists.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/classhelpers.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/exceptions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/basedefinitions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/pleasecite.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/arrayref.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/futil.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/gmxassert.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/real.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/programcontext.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/baseversion.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/unique_cptr.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/fileptr.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/listoflists.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/enumerationhelpers.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/exceptions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/smalloc.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/programcontext.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/pleasecite.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/range.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/classhelpers.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/flags.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/futil.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/basedefinitions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/fileptr.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/stringutil.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/smalloc.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/real.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/current_function.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/arrayref.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/ifunc.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/topology_enums.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/topology.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/block.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/index.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atomprop.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/symtab.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atoms.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/idef.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/unique_cptr.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/flags.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoption.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/basicoptions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/options.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ivaluestore.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/timeunitmanager.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/abstractoption.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionfiletype.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionflags.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/trxio.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/tpxio.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/oenv.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/filetypes.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/pdbio.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/confio.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/libgromacs_export.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.4.0 @@ -385704,55 +386069,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/fwd.hpp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h @@ -385770,110 +386135,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 --- 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Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -j16 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j12 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/basic-dp//CMakeFiles/progress.marks @@ -385885,116 +386250,116 @@ /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 2%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +[ 2%] Built target lmfit_objlib +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 2%] Built target scanner +[ 2%] Built target internal_rpc_xdr +[ 2%] Built target energyanalysis make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +[ 4%] Built target tng_io_obj make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 4%] Built target linearalgebra make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 4%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 0%] Built target energyanalysis -[ 0%] Built target scanner -[ 0%] Built target lmfit_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target linearalgebra -[ 2%] Built target tng_io_obj -[ 2%] Built target mdrun_objlib -[ 2%] Built target options -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 4%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target gmx_objlib -[ 6%] Built target thread_mpi +[ 8%] Built target thread_mpi +[ 8%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 8%] Built target release-version-info -[ 12%] Built target colvars_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 12%] Built target colvars_objlib [ 14%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -386004,15 +386369,15 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 14%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 14%] Built target taskassignment [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -386033,28 +386398,29 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 95%] Built target gmx +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 97%] Built target gmxapi make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -386065,7 +386431,6 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[100%] Built target gmx [100%] Built target argon-forces-integration [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -386081,451 +386446,451 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -386540,55 +386905,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10 @@ -386604,108 +386969,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' chrpath -d /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx_mpi /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx_mpi_d chrpath -d /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/*/libgromacs_mpi*.so.* @@ -386733,8825 +387098,8825 @@ Now scanning "/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc", found 24751 files. Now have 24751 files in total. Removed 0 files due to nonunique device and inode. -Total size is 414074811 bytes or 395 MiB +Total size is 414084859 bytes or 395 MiB Removed 8191 files due to unique sizes from list. 16560 files left. Now eliminating candidates based on first bytes: removed 3536 files from list. 13024 files left. Now eliminating candidates based on last bytes: removed 1806 files from list. 11218 files left. Now eliminating candidates based on sha1 checksum: removed 3653 files from list. 7565 files left. It seems like you have 7565 files that are not unique -Totally, 25 MiB can be reduced. +Totally, 26 MiB can be reduced. Now making results file /dev/null Now making symbolic links. creating Making 4404 links. symlinks -r -s -c /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/ -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BoxDeformationHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BoxDeformationHandle-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BoxDeformationHandle-members.xhtml -> ../html-full/classgmx_1_1BoxDeformationHandle-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__localtop__t__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__localtop__t__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__localtop__t__coll__graph.svg -> ../html-full/structgmx__localtop__t__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000051_000008.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000051_000008.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000051_000008.xhtml -> ../html-full/dir_000051_000008.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderclosedd.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderclosedd.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/folderclosedd.svg -> ../html-full/folderclosedd.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainCommForward-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainCommForward-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainCommForward-members.xhtml -> ../html-full/classgmx_1_1DomainCommForward-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_371.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_633.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_371.svg -> ../html-full/inherit_graph_633.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Selection-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Selection-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Selection-members.xhtml -> ../html-full/classgmx_1_1Selection-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationWrapper-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumerationWrapper-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumerationWrapper-members.xhtml -> ../html-full/classgmx_1_1EnumerationWrapper-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_20.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_20.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_20.png -> ../html-full/form_20.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodulesnotifier_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mdmodulesnotifier_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mdmodulesnotifier_8h__incl.svg -> ../html-full/mdmodulesnotifier_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/restraintmdmodule_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/restraintmdmodule_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/restraintmdmodule_8h__incl.svg -> ../html-full/restraintmdmodule_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/vector__operations_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/vector__operations_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/vector__operations_8h__incl.svg -> ../html-full/vector__operations_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator.xhtml -> ../html-full/classgmx_1_1CoulombCalculator.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOption__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOption__inherit__graph.svg -> ../html-full/classgmx_1_1IntegerOption__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textwriter_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/textwriter_8h.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/textwriter_8h.xhtml -> ../html-full/textwriter_8h.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ga2la__t_1_1Entry.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__ga2la__t_1_1Entry.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__ga2la__t_1_1Entry.xhtml -> ../html-full/structgmx__ga2la__t_1_1Entry.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TextFileMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TextFileMatch__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1TextFileMatch__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineOptionsModule-members.xhtml -> ../html-full/classgmx_1_1ICommandLineOptionsModule-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4.xhtml -> ../html-full/classgmx_1_1CoulombCalculator_3_01KernelCoulombType_1_1EwaldAnalytical_01_4.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_32.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_34.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_32.png -> ../html-full/form_34.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_sd.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_sd.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/tab_sd.png -> ../html-full/tab_sd.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TabulatedNormalDistribution.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TabulatedNormalDistribution.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TabulatedNormalDistribution.xhtml -> ../html-full/classgmx_1_1TabulatedNormalDistribution.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ThreeFry2x64__inherit__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PackedJClusterList.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PackedJClusterList.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PackedJClusterList.xhtml -> ../html-full/classgmx_1_1PackedJClusterList.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/strconvert_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/strconvert_8h__incl.svg -changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DirectoryEnumerator-members.xhtml -> ../html-full/classgmx_1_1DirectoryEnumerator-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuHaloExchange-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1GpuHaloExchange-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1GpuHaloExchange-members.xhtml -> ../html-full/classgmx_1_1GpuHaloExchange-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000093.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000093.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000093.xhtml -> ../html-full/dir_000065_000093.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000135_000002.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000135_000002.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000135_000002.xhtml -> ../html-full/dir_000135_000002.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_281.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_503.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_281.svg -> ../html-full/inherit_graph_503.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFrameConverter__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFrameConverter__inherit__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IFrameConverter__inherit__graph.svg -> ../html-full/classgmx_1_1IFrameConverter__inherit__graph.svg -absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_355.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_608.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_355.svg -> ../html-full/inherit_graph_608.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SettleData-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SettleData-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SettleData-members.xhtml -> ../html-full/classgmx_1_1SettleData-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_444.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_758.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_444.svg -> ../html-full/inherit_graph_758.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_18.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_18.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/msc_inline_mscgraph_18.svg -> ../html-full/msc_inline_mscgraph_18.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_37.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_84.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_37.svg -> ../html-full/inherit_graph_84.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputStream-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputStream-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TextOutputStream-members.xhtml -> ../html-full/classgmx_1_1TextOutputStream-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_448.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_762.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_448.svg -> ../html-full/inherit_graph_762.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OutputRequirements.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OutputRequirements.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OutputRequirements.xhtml -> ../html-full/structgmx_1_1OutputRequirements.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_414.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_702.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_414.svg -> ../html-full/inherit_graph_702.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomenta.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSystemMomenta.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structSystemMomenta.xhtml -> ../html-full/structSystemMomenta.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_15.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_15.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_15.png -> ../html-full/form_15.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_470.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_856.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_470.svg -> ../html-full/inherit_graph_856.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_af3696197bf82a93bf282a2e5bb38332_dep.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_af3696197bf82a93bf282a2e5bb38332_dep.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_af3696197bf82a93bf282a2e5bb38332_dep.svg -> ../html-full/dir_af3696197bf82a93bf282a2e5bb38332_dep.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_32474fd9548d0f2ad92adb149653ad10.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_32474fd9548d0f2ad92adb149653ad10.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_32474fd9548d0f2ad92adb149653ad10.xhtml -> ../html-full/dir_32474fd9548d0f2ad92adb149653ad10.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4DBool.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4DBool.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4DBool.xhtml -> ../html-full/classgmx_1_1Simd4DBool.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__management_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/device__management_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/device__management_8h__incl.svg -> ../html-full/device__management_8h__incl.svg -absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_modulegraph.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/page_modulegraph.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/page_modulegraph.xhtml -> ../html-full/page_modulegraph.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SelectionOptionBehavior__coll__graph.svg -> ../html-full/classgmx_1_1SelectionOptionBehavior__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestException__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestException__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestException__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1TestException__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000166_000169.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000166_000169.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000166_000169.xhtml -> 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-> ../html-full/classgmx_1_1SetTimeStep__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeUniformArrayBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeUniformArrayBuilder-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeUniformArrayBuilder-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeUniformArrayBuilder-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classIListProxy.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classIListProxy.xhtml +changed: 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changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_41.png -> ../html-full/form_50.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000022.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000120_000022.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000022.xhtml -> ../html-full/dir_000120_000022.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000021_000073.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000021_000073.xhtml -changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_1.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> ../../html-full/search/groups_4.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> ../../html-full/search/defines_e.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> ../../html-full/search/groups_4.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_8.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> ../../html-full/search/groups_8.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_14.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_14.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_14.js -> ../../html-full/search/enums_14.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> ../../html-full/search/mag_d.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_6.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> ../../html-full/search/pages_6.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> ../../html-full/search/defines_e.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_3.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> ../../html-full/search/pages_3.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> ../../html-full/search/defines_a.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_f.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> ../../html-full/search/groups_f.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_19.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> ../../html-full/search/groups_6.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> ../../html-full/search/defines_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_11.js changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> ../../html-full/search/groups_11.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_29.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_31.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_29.png -> ../html-full/form_31.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationcontext_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/simulationcontext_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/simulationcontext_8h__incl.svg -> ../html-full/simulationcontext_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationSignal.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationSignal.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationSignal.xhtml -> ../html-full/classgmx_1_1SimulationSignal.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/runner_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/runner_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/runner_8h__incl.svg -> ../html-full/runner_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_520.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_960.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_520.svg -> ../html-full/inherit_graph_960.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__t.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__t.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__cj__t.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__t.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Package.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Package.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Package.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataVectorPlotModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbnxm_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nbnxm_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nbnxm_8h__incl.svg -> ../html-full/nbnxm_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000107.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000160_000107.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000160_000107.xhtml -> ../html-full/dir_000160_000107.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector__inherit__graph.svg -> ../html-full/classgmx_1_1OutputSelector__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetPrecisionUnSupportedFiles-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroups-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UpdateGroups-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1UpdateGroups-members.xhtml -> ../html-full/classgmx_1_1UpdateGroups-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AlignedAllocationPolicy-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AlignedAllocationPolicy-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AlignedAllocationPolicy-members.xhtml -> ../html-full/classgmx_1_1AlignedAllocationPolicy-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__sci__t-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__sci__t-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1nbnxn__sci__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__sci__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPmeSolve-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPmeSolve-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPmeSolve-members.xhtml -> ../html-full/classPmeSolve-members.xhtml absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocitySupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetVelocitySupportedFiles__coll__graph.svg changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocitySupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetVelocitySupportedFiles__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1FlagTest__inherit__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_46.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_60.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_46.png -> ../html-full/form_60.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classInteractionDefinitions-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classInteractionDefinitions-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classInteractionDefinitions-members.xhtml -> ../html-full/classInteractionDefinitions-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__mapping-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__mapping-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__mapping-members.xhtml -> ../html-full/structt__mapping-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000014.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000014.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000017_000014.xhtml -> ../html-full/dir_000017_000014.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4de8cf73220cc1861f39a5eeca0e23d2_dep.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_4de8cf73220cc1861f39a5eeca0e23d2_dep.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_4de8cf73220cc1861f39a5eeca0e23d2_dep.svg -> ../html-full/dir_4de8cf73220cc1861f39a5eeca0e23d2_dep.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPartialDeserializedTprFile.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPartialDeserializedTprFile.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPartialDeserializedTprFile.xhtml -> ../html-full/structPartialDeserializedTprFile.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InvalidInputError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InvalidInputError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InvalidInputError__coll__graph.svg -> ../html-full/classgmx_1_1InvalidInputError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_70.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_165.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_70.svg -> ../html-full/inherit_graph_165.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerImpl.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classGpuRegionTimerImpl.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classGpuRegionTimerImpl.xhtml -> ../html-full/classGpuRegionTimerImpl.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/layouts_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/layouts_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/layouts_8h__incl.svg -> ../html-full/layouts_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NotImplementedError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NotImplementedError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NotImplementedError__inherit__graph.svg -> ../html-full/classgmx_1_1NotImplementedError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_495.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_908.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_495.svg -> ../html-full/inherit_graph_908.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__filenm.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__filenm.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__filenm.xhtml -> ../html-full/structt__filenm.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000106.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000065_000106.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000065_000106.xhtml -> ../html-full/dir_000065_000106.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_24_dark.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_24_dark.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_24_dark.png -> ../html-full/form_24_dark.png +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionTemplate__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionTemplate__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionTemplate__inherit__graph.svg -> ../html-full/classgmx_1_1OptionTemplate__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mpitest_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/mpitest_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/mpitest_8h__incl.svg -> ../html-full/mpitest_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionInfo__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_872b5e52564537be15ead79998acdb8a_dep.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_872b5e52564537be15ead79998acdb8a_dep.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_872b5e52564537be15ead79998acdb8a_dep.svg -> ../html-full/dir_872b5e52564537be15ead79998acdb8a_dep.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesCheckpointReadingBroadcast-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1MDModulesCheckpointReadingBroadcast-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1MDModulesCheckpointReadingBroadcast-members.xhtml -> ../html-full/structgmx_1_1MDModulesCheckpointReadingBroadcast-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_455.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_771.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_455.svg -> ../html-full/inherit_graph_771.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000071_000018.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000071_000018.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000071_000018.xhtml -> ../html-full/dir_000071_000018.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocitySupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetVelocitySupportedFiles__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocitySupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1SetVelocitySupportedFiles__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculeInformation__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation__coll__graph.svg -> ../html-full/structMoleculeInformation__coll__graph.svg +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Double.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4Double.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4Double.xhtml -> ../html-full/classgmx_1_1Simd4Double.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OutputSelector__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputSelector__coll__graph.svg -> ../html-full/classgmx_1_1OutputSelector__coll__graph.svg 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculeInformation-members.xhtml -> ../html-full/structMoleculeInformation-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialMovingAverage-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ExponentialMovingAverage-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExponentialMovingAverage-members.xhtml -> ../html-full/classgmx_1_1ExponentialMovingAverage-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/doxygen.css -> 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-> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_8c428f345b527d2071b666c6f8374398.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_8c428f345b527d2071b666c6f8374398.xhtml -> ../html-full/dir_8c428f345b527d2071b666c6f8374398.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_558.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1040.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_558.svg -> ../html-full/inherit_graph_1040.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_105.svg -> 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-> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DomainDecompositionBuilder-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DomainDecompositionBuilder-members.xhtml -> ../html-full/classgmx_1_1DomainDecompositionBuilder-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/smalloc_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/smalloc_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/smalloc_8h__incl.svg -> ../html-full/smalloc_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__moltype__t__coll__graph.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_206.svg -> ../html-full/inherit_graph_974.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_hd.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_hd.png +changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetVelocities.xhtml -> ../html-lib/classgmx_1_1SetVelocities.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationInputHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationInputHandle-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationInputHandle-members.xhtml -> ../html-lib/classgmx_1_1SimulationInputHandle-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_181.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_768.svg 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__cj__packed__t.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__cj__packed__t.xhtml -> ../html-full/structgmx_1_1nbnxn__cj__packed__t.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionInfo__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1BooleanOptionInfo__inherit__graph.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_011_01_4-members.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_011_01_4-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IProgramContext-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IProgramContext-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IProgramContext-members.xhtml -> ../html-full/classgmx_1_1IProgramContext-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_12.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_12.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_12.png -> ../html-full/form_12.png +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> ../../html-lib/search/defines_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_d.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_11.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> ../../html-lib/search/enumvalues_11.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> ../../html-lib/search/variables_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/classes_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_9.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> ../../html-lib/search/enums_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> ../../html-lib/search/defines_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> ../../html-lib/search/variables_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_154.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_653.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_154.svg -> ../html-full/inherit_graph_653.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml -> ../html-full/dir_6dbdbb1d21ecddcc048cc00cefbd3a78.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PackedJClusterList-members.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsBehavior-members.xhtml -> ../html-full/classgmx_1_1IOptionsBehavior-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_30.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_60.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_30.png -> ../html-full/form_60.png +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_0188a3e6da905bc60aceb35bf790b8c9.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_0188a3e6da905bc60aceb35bf790b8c9.xhtml +changed: 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absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/graph_legend.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/graph_legend.xhtml changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/graph_legend.xhtml -> ../html-full/graph_legend.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000143_000002.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000144_000002.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000143_000002.xhtml -> ../html-full/dir_000144_000002.xhtml -absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TorchModel__inherit__graph.svg -> classgmx_1_1TorchModel__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IntegerOptionInfo__inherit__graph.svg -> classgmx_1_1IntegerOptionInfo__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__inherit__graph.svg -> classgmx_1_1analysismodules_1_1anonymous__namespace_02sasa_8cpp_03_1_1SasaModuleData__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2024/major/api.rst.txt -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> ../../2024/major/api.rst.txt +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkBoxScaling__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkBoxScaling__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MttkBoxScaling__inherit__graph.svg -> classgmx_1_1MttkBoxScaling__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch__inherit__graph.svg -> classgmx_1_1test_1_1NoTextMatch__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOcl__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOcl__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Gpu3dFft_1_1ImplOcl__inherit__graph.svg -> classgmx_1_1Gpu3dFft_1_1ImplOcl__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PullElement__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PullElement__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PullElement__inherit__graph.svg -> classgmx_1_1PullElement__coll__graph.svg dh_bash-completion -i dh_lintian -i dh_link -i @@ -395583,17 +395948,17 @@ dh_shlibdeps -pgromacs -L libgromacs10 -l debian/libgromacs10/usr/lib:debian/gromacs/usr/lib dh_installdeb -a dh_gencontrol -a -dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined +dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a -dpkg-deb: building package 'gromacs' in '../gromacs_2025.2-1_amd64.deb'. dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.2-1_amd64.deb'. -dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.2-1_amd64.deb'. +dpkg-deb: building package 'gromacs' in '../gromacs_2025.2-1_amd64.deb'. dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.2-1_amd64.deb'. dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.2-1_amd64.deb'. -dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.2-1_amd64.deb'. +dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.2-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2025.2-1_amd64.deb'. +dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.2-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2025.2-1_amd64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2025.2-1_amd64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2025.2-1_amd64.changes @@ -395602,12 +395967,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/2237516/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2237516/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/2656770 and its subdirectories -I: Current time: Thu Aug 20 14:02:24 -12 2026 -I: pbuilder-time-stamp: 1787277744 +I: removing directory /srv/workspace/pbuilder/2237516 and its subdirectories +I: Current time: Sat Jul 19 10:34:32 +14 2025 +I: pbuilder-time-stamp: 1752870872